------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 02/09/2009 at 11:15:17 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod354.out | INPCRD: 123_1SVT_chainA_apo_prod353.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod354.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod354.mdcrd | MDINFO: mdinfo |LOGFILE: logfile Here is the input file: MD simulation NVE &cntrl imin= 0, irest= 1, ntx = 5, ntb = 1, cut = 10, ntc = 2, ntf = 2, tol = 0.000001, ntt = 0, ioutfm = 1, nstlim = 1000000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 50000, &ewald dsum_tol = 0.000001, / | Conditional Compilation Defines Used: | DIRFRC_COMTRANS | DIRFRC_EFS | MPI | PUBFFT | BINTRAJ | Largest sphere to fit in unit cell has radius = 48.491 | New format PARM file being parsed. | Version = 1.000 Date = 04/14/08 Time = 16:53:02 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 128405 NTYPES = 16 NBONH = 124549 MBONA = 3884 NTHETH = 9089 MTHETA = 5245 NPHIH = 16965 MPHIA = 12349 NHPARM = 0 NPARM = 0 NNB = 203966 NRES = 40714 NBONA = 3884 NTHETA = 5245 NPHIA = 12349 NUMBND = 37 NUMANG = 73 NPTRA = 43 NATYP = 28 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 17 17 17 | Direct force subcell size = 6.9870 6.9870 6.9870 BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1000, ntrx = 1, ntwr = 50000 iwrap = 0, ntwx = 10000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 1000000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00000 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 118.778 Box Y = 118.778 Box Z = 118.778 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 120 NFFT2 = 120 NFFT3 = 120 Cutoff= 10.000 Tol =0.100E-05 Ewald Coefficient = 0.31234 Interpolation order = 4 | PMEMD ewald parallel performance parameters: | block_fft = 1 | fft_blk_y_divisor = 4 | excl_recip = 1 | excl_master = 1 | atm_redist_freq = 32 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords =347800.000 ps Number of triangulated 3-point waters found: 40190 Sum of charges from parm topology file = -18.00000061 Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 4136087 | Integers 3923562 | Nonbonded Pairs Initial Allocation: 786078 | Running AMBER/MPI version on 128 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8987E-11 at 2.875760 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.77 |--------------------------------------------------- check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000 TIME(PS) = 347801.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318026.2887 EKtot = 78051.4815 EPtot = -396077.7703 BOND = 1376.1730 ANGLE = 3752.2456 DIHED = 5399.4579 1-4 NB = 1770.8738 1-4 EEL = 24366.0398 VDWAALS = 52251.0553 EELEC = -484993.6156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6948E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 347802.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318027.7344 EKtot = 78268.0700 EPtot = -396295.8044 BOND = 1384.6860 ANGLE = 3633.8331 DIHED = 5423.0905 1-4 NB = 1754.1685 1-4 EEL = 24363.3097 VDWAALS = 52419.1182 EELEC = -485274.0104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9283E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 347803.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318026.3081 EKtot = 78209.6124 EPtot = -396235.9205 BOND = 1413.8786 ANGLE = 3723.9389 DIHED = 5375.0536 1-4 NB = 1760.2812 1-4 EEL = 24339.7842 VDWAALS = 52419.7663 EELEC = -485268.6231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8807E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 347804.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318027.7796 EKtot = 78112.0557 EPtot = -396139.8353 BOND = 1371.5304 ANGLE = 3653.9843 DIHED = 5425.0589 1-4 NB = 1809.8108 1-4 EEL = 24374.1082 VDWAALS = 52311.7257 EELEC = -485086.0536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 347805.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318028.6584 EKtot = 78439.2642 EPtot = -396467.9226 BOND = 1376.0429 ANGLE = 3677.5458 DIHED = 5410.7914 1-4 NB = 1772.5021 1-4 EEL = 24343.3835 VDWAALS = 52463.8816 EELEC = -485512.0699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 347806.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318028.3705 EKtot = 77855.4708 EPtot = -395883.8413 BOND = 1350.0816 ANGLE = 3692.2973 DIHED = 5383.8823 1-4 NB = 1785.8304 1-4 EEL = 24362.0819 VDWAALS = 52281.8291 EELEC = -484739.8439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 347807.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318026.9617 EKtot = 78098.6052 EPtot = -396125.5669 BOND = 1411.3186 ANGLE = 3617.7424 DIHED = 5428.7293 1-4 NB = 1793.4555 1-4 EEL = 24366.7351 VDWAALS = 52487.0535 EELEC = -485230.6013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8006E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 347808.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318027.1256 EKtot = 78006.0752 EPtot = -396033.2008 BOND = 1395.6052 ANGLE = 3751.2150 DIHED = 5387.7678 1-4 NB = 1799.7630 1-4 EEL = 24351.6830 VDWAALS = 52158.8343 EELEC = -484878.0691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3591E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 347809.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318027.3976 EKtot = 78224.6825 EPtot = -396252.0802 BOND = 1378.7278 ANGLE = 3677.5762 DIHED = 5377.7154 1-4 NB = 1791.5955 1-4 EEL = 24329.4482 VDWAALS = 52226.2644 EELEC = -485033.4076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 347810.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318027.4023 EKtot = 78209.7528 EPtot = -396237.1550 BOND = 1354.2705 ANGLE = 3790.6588 DIHED = 5436.7718 1-4 NB = 1777.9899 1-4 EEL = 24344.6961 VDWAALS = 52020.2096 EELEC = -484961.7518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2844E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 347811.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318027.6486 EKtot = 77994.8375 EPtot = -396022.4860 BOND = 1411.1510 ANGLE = 3638.4912 DIHED = 5442.5884 1-4 NB = 1790.3420 1-4 EEL = 24364.2798 VDWAALS = 52375.0702 EELEC = -485044.4086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6524E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 347812.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318027.9265 EKtot = 77896.2499 EPtot = -395924.1763 BOND = 1408.8597 ANGLE = 3704.3752 DIHED = 5387.7364 1-4 NB = 1783.9457 1-4 EEL = 24369.2708 VDWAALS = 52236.5833 EELEC = -484814.9475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 347813.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318027.5402 EKtot = 78191.8486 EPtot = -396219.3888 BOND = 1356.5031 ANGLE = 3659.8915 DIHED = 5376.9055 1-4 NB = 1786.3974 1-4 EEL = 24332.1913 VDWAALS = 52754.7200 EELEC = -485485.9976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6631E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 347814.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318026.8732 EKtot = 77850.4342 EPtot = -395877.3074 BOND = 1417.5802 ANGLE = 3738.2665 DIHED = 5473.8564 1-4 NB = 1768.2219 1-4 EEL = 24300.6842 VDWAALS = 52026.2820 EELEC = -484602.1986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9796E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 347815.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318027.3510 EKtot = 78276.2610 EPtot = -396303.6120 BOND = 1384.8997 ANGLE = 3681.0311 DIHED = 5436.4904 1-4 NB = 1776.7528 1-4 EEL = 24328.1530 VDWAALS = 52443.8968 EELEC = -485354.8359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 347816.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318028.0134 EKtot = 78413.0932 EPtot = -396441.1067 BOND = 1342.4599 ANGLE = 3724.2775 DIHED = 5428.8282 1-4 NB = 1803.2079 1-4 EEL = 24403.3756 VDWAALS = 52521.6648 EELEC = -485664.9206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 347817.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318027.6435 EKtot = 78110.2603 EPtot = -396137.9039 BOND = 1409.5159 ANGLE = 3728.4236 DIHED = 5423.5678 1-4 NB = 1769.1609 1-4 EEL = 24349.7569 VDWAALS = 52162.4141 EELEC = -484980.7430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2082E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 347818.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318027.2969 EKtot = 78267.4601 EPtot = -396294.7570 BOND = 1390.6218 ANGLE = 3801.6810 DIHED = 5440.2169 1-4 NB = 1804.4248 1-4 EEL = 24352.5251 VDWAALS = 52218.2933 EELEC = -485302.5199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3467E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 347819.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318028.6388 EKtot = 78093.5895 EPtot = -396122.2283 BOND = 1477.5095 ANGLE = 3643.9241 DIHED = 5413.5841 1-4 NB = 1776.3064 1-4 EEL = 24279.3902 VDWAALS = 52019.6259 EELEC = -484732.5686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6686E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 347820.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318027.7062 EKtot = 78184.8221 EPtot = -396212.5283 BOND = 1427.1792 ANGLE = 3673.6174 DIHED = 5410.3586 1-4 NB = 1785.9398 1-4 EEL = 24285.7025 VDWAALS = 52469.4766 EELEC = -485264.8024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 347821.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318028.5710 EKtot = 78239.7117 EPtot = -396268.2827 BOND = 1416.9747 ANGLE = 3732.0796 DIHED = 5407.1065 1-4 NB = 1757.8330 1-4 EEL = 24292.7773 VDWAALS = 52237.8707 EELEC = -485112.9245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3967E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 347822.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318028.8620 EKtot = 78242.3683 EPtot = -396271.2302 BOND = 1396.2160 ANGLE = 3666.7677 DIHED = 5417.4997 1-4 NB = 1808.7259 1-4 EEL = 24428.0634 VDWAALS = 52547.5431 EELEC = -485536.0461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 347823.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318027.7134 EKtot = 78165.0259 EPtot = -396192.7393 BOND = 1395.2859 ANGLE = 3697.2909 DIHED = 5366.2847 1-4 NB = 1778.6749 1-4 EEL = 24363.6364 VDWAALS = 52461.7118 EELEC = -485255.6240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 347824.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318027.3191 EKtot = 78306.8269 EPtot = -396334.1459 BOND = 1410.7203 ANGLE = 3743.3190 DIHED = 5403.7617 1-4 NB = 1793.9182 1-4 EEL = 24421.9759 VDWAALS = 52913.4327 EELEC = -486021.2737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 347825.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318026.6248 EKtot = 78384.7911 EPtot = -396411.4159 BOND = 1428.0243 ANGLE = 3745.5633 DIHED = 5384.4598 1-4 NB = 1795.9257 1-4 EEL = 24387.2355 VDWAALS = 52633.6534 EELEC = -485786.2779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 347826.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318026.5320 EKtot = 78403.2690 EPtot = -396429.8011 BOND = 1424.8758 ANGLE = 3731.6687 DIHED = 5368.1022 1-4 NB = 1764.9273 1-4 EEL = 24325.9124 VDWAALS = 52612.8993 EELEC = -485658.1867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 347827.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318029.1953 EKtot = 78385.4894 EPtot = -396414.6847 BOND = 1466.9656 ANGLE = 3675.3198 DIHED = 5427.9748 1-4 NB = 1777.8932 1-4 EEL = 24419.5752 VDWAALS = 52713.1486 EELEC = -485895.5619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 347828.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318026.1605 EKtot = 78041.3348 EPtot = -396067.4953 BOND = 1353.1472 ANGLE = 3782.4851 DIHED = 5379.1849 1-4 NB = 1767.1216 1-4 EEL = 24356.4558 VDWAALS = 52235.8611 EELEC = -484941.7510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7143E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 347829.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318027.4624 EKtot = 78018.9634 EPtot = -396046.4258 BOND = 1335.9798 ANGLE = 3723.9168 DIHED = 5374.8305 1-4 NB = 1822.1518 1-4 EEL = 24377.6527 VDWAALS = 52414.9754 EELEC = -485095.9329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7005E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 347830.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318026.7378 EKtot = 78174.1077 EPtot = -396200.8455 BOND = 1357.6321 ANGLE = 3789.2877 DIHED = 5388.3665 1-4 NB = 1795.2054 1-4 EEL = 24320.3511 VDWAALS = 52217.0636 EELEC = -485068.7519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 347831.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318027.6254 EKtot = 78119.0852 EPtot = -396146.7107 BOND = 1405.9312 ANGLE = 3648.6449 DIHED = 5418.9460 1-4 NB = 1786.9074 1-4 EEL = 24412.9807 VDWAALS = 52084.2543 EELEC = -484904.3754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8628E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 347832.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318025.7787 EKtot = 78232.8948 EPtot = -396258.6735 BOND = 1365.5038 ANGLE = 3838.3987 DIHED = 5403.7647 1-4 NB = 1795.6799 1-4 EEL = 24361.9613 VDWAALS = 52933.0924 EELEC = -485957.0743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9936E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 347833.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318026.9701 EKtot = 78307.4902 EPtot = -396334.4603 BOND = 1415.6750 ANGLE = 3693.5594 DIHED = 5398.4067 1-4 NB = 1797.2051 1-4 EEL = 24434.6085 VDWAALS = 52488.3020 EELEC = -485562.2169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 347834.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318026.6850 EKtot = 78355.4469 EPtot = -396382.1319 BOND = 1400.9338 ANGLE = 3741.9892 DIHED = 5387.7695 1-4 NB = 1787.6909 1-4 EEL = 24395.4216 VDWAALS = 52555.0515 EELEC = -485650.9884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8420E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 347835.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318026.5937 EKtot = 78223.5550 EPtot = -396250.1486 BOND = 1423.2296 ANGLE = 3797.1787 DIHED = 5415.0576 1-4 NB = 1777.4518 1-4 EEL = 24346.3113 VDWAALS = 51653.4599 EELEC = -484662.8374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 347836.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318028.5525 EKtot = 78332.9208 EPtot = -396361.4733 BOND = 1374.7676 ANGLE = 3718.2757 DIHED = 5417.4186 1-4 NB = 1820.2270 1-4 EEL = 24361.8640 VDWAALS = 52484.4740 EELEC = -485538.5001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7139E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 347837.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318027.9229 EKtot = 78229.7776 EPtot = -396257.7005 BOND = 1400.1270 ANGLE = 3692.3671 DIHED = 5428.7899 1-4 NB = 1781.4672 1-4 EEL = 24319.4168 VDWAALS = 52545.0810 EELEC = -485424.9496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4361E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 347838.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318027.8881 EKtot = 78051.7220 EPtot = -396079.6101 BOND = 1423.1320 ANGLE = 3699.3859 DIHED = 5384.0137 1-4 NB = 1789.4760 1-4 EEL = 24376.8442 VDWAALS = 52761.1288 EELEC = -485513.5907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 347839.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318028.0819 EKtot = 78116.9773 EPtot = -396145.0592 BOND = 1413.7999 ANGLE = 3742.0302 DIHED = 5398.5534 1-4 NB = 1817.4695 1-4 EEL = 24311.7133 VDWAALS = 52926.7894 EELEC = -485755.4148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7519E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 347840.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318027.4839 EKtot = 78247.2027 EPtot = -396274.6865 BOND = 1399.5899 ANGLE = 3748.3070 DIHED = 5401.4881 1-4 NB = 1788.3431 1-4 EEL = 24396.2676 VDWAALS = 51995.7518 EELEC = -485004.4340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 347841.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318026.5656 EKtot = 77987.6443 EPtot = -396014.2100 BOND = 1407.8129 ANGLE = 3723.6663 DIHED = 5412.5020 1-4 NB = 1800.5618 1-4 EEL = 24425.9765 VDWAALS = 52880.4913 EELEC = -485665.2208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 347842.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318027.0112 EKtot = 78107.0353 EPtot = -396134.0465 BOND = 1364.9471 ANGLE = 3765.8018 DIHED = 5369.9845 1-4 NB = 1787.8130 1-4 EEL = 24380.0872 VDWAALS = 52645.7667 EELEC = -485448.4467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6434E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 347843.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318028.5089 EKtot = 78420.4710 EPtot = -396448.9799 BOND = 1383.3388 ANGLE = 3732.0028 DIHED = 5376.6500 1-4 NB = 1786.1073 1-4 EEL = 24327.0785 VDWAALS = 52659.5116 EELEC = -485713.6691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8621E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 347844.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318026.0583 EKtot = 78071.1488 EPtot = -396097.2071 BOND = 1362.8870 ANGLE = 3744.1262 DIHED = 5425.0264 1-4 NB = 1807.7647 1-4 EEL = 24390.0946 VDWAALS = 52456.3053 EELEC = -485283.4113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 347845.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318026.1419 EKtot = 77969.1121 EPtot = -395995.2540 BOND = 1426.0497 ANGLE = 3680.9261 DIHED = 5348.4392 1-4 NB = 1795.3442 1-4 EEL = 24325.3060 VDWAALS = 52802.1516 EELEC = -485373.4708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9171E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 347846.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318025.7145 EKtot = 77983.4853 EPtot = -396009.1997 BOND = 1400.5034 ANGLE = 3796.3881 DIHED = 5410.4160 1-4 NB = 1759.6533 1-4 EEL = 24306.8740 VDWAALS = 52372.2299 EELEC = -485055.2644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2306E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 347847.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318025.2663 EKtot = 77918.1208 EPtot = -395943.3871 BOND = 1373.7618 ANGLE = 3744.1803 DIHED = 5369.2557 1-4 NB = 1808.6400 1-4 EEL = 24405.1234 VDWAALS = 52410.7261 EELEC = -485055.0744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4132E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 347848.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318027.2342 EKtot = 77966.2398 EPtot = -395993.4740 BOND = 1365.4736 ANGLE = 3710.1625 DIHED = 5389.3998 1-4 NB = 1806.0309 1-4 EEL = 24386.4375 VDWAALS = 52751.7399 EELEC = -485402.7182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5336E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 347849.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318027.2720 EKtot = 78170.3355 EPtot = -396197.6075 BOND = 1370.6364 ANGLE = 3754.2418 DIHED = 5380.8998 1-4 NB = 1778.8296 1-4 EEL = 24374.2080 VDWAALS = 52673.3642 EELEC = -485529.7873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4425E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 347850.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318027.0654 EKtot = 77985.4266 EPtot = -396012.4920 BOND = 1435.2614 ANGLE = 3732.5705 DIHED = 5401.6828 1-4 NB = 1801.3771 1-4 EEL = 24343.3529 VDWAALS = 51601.1944 EELEC = -484327.9312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8456E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 347851.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318028.0867 EKtot = 78072.7650 EPtot = -396100.8517 BOND = 1436.0758 ANGLE = 3730.8594 DIHED = 5418.4173 1-4 NB = 1789.9946 1-4 EEL = 24357.0247 VDWAALS = 52510.3943 EELEC = -485343.6177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 347852.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318027.2882 EKtot = 78190.9394 EPtot = -396218.2276 BOND = 1365.1398 ANGLE = 3718.4337 DIHED = 5398.8758 1-4 NB = 1790.2218 1-4 EEL = 24324.0664 VDWAALS = 52452.2803 EELEC = -485267.2453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7952E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 347853.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318025.8398 EKtot = 77916.3740 EPtot = -395942.2139 BOND = 1382.6320 ANGLE = 3712.3195 DIHED = 5388.4081 1-4 NB = 1802.5791 1-4 EEL = 24413.1376 VDWAALS = 52358.9334 EELEC = -485000.2235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 347854.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318026.1592 EKtot = 78186.9402 EPtot = -396213.0993 BOND = 1381.0941 ANGLE = 3706.2427 DIHED = 5438.4908 1-4 NB = 1770.0041 1-4 EEL = 24400.3762 VDWAALS = 52269.3561 EELEC = -485178.6634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8647E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 347855.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318026.3619 EKtot = 78142.4345 EPtot = -396168.7964 BOND = 1418.6271 ANGLE = 3687.8619 DIHED = 5446.1927 1-4 NB = 1792.9316 1-4 EEL = 24384.5124 VDWAALS = 52372.1319 EELEC = -485271.0539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1648E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 347856.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318026.3405 EKtot = 77969.4265 EPtot = -395995.7670 BOND = 1398.8951 ANGLE = 3818.9748 DIHED = 5419.2046 1-4 NB = 1759.7685 1-4 EEL = 24337.4442 VDWAALS = 52476.2989 EELEC = -485206.3530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 347857.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318026.8056 EKtot = 77855.9800 EPtot = -395882.7856 BOND = 1430.5941 ANGLE = 3779.0673 DIHED = 5437.3609 1-4 NB = 1783.6935 1-4 EEL = 24330.9303 VDWAALS = 52649.1485 EELEC = -485293.5802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 347858.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318027.1889 EKtot = 78217.9531 EPtot = -396245.1420 BOND = 1396.1089 ANGLE = 3681.9963 DIHED = 5464.3090 1-4 NB = 1799.4234 1-4 EEL = 24425.0318 VDWAALS = 52660.0172 EELEC = -485672.0286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 347859.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318027.9859 EKtot = 78148.9797 EPtot = -396176.9656 BOND = 1353.8995 ANGLE = 3673.3805 DIHED = 5427.7079 1-4 NB = 1801.7493 1-4 EEL = 24393.1382 VDWAALS = 52391.9500 EELEC = -485218.7912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8436E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 347860.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318025.5254 EKtot = 78100.5005 EPtot = -396126.0259 BOND = 1409.6461 ANGLE = 3761.7502 DIHED = 5389.4727 1-4 NB = 1774.6386 1-4 EEL = 24382.7732 VDWAALS = 52677.8307 EELEC = -485522.1375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 347861.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318026.0068 EKtot = 78085.7242 EPtot = -396111.7310 BOND = 1361.4247 ANGLE = 3750.9661 DIHED = 5447.4887 1-4 NB = 1800.8215 1-4 EEL = 24392.7061 VDWAALS = 52424.5130 EELEC = -485289.6511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6707E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 347862.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318028.2385 EKtot = 78251.5545 EPtot = -396279.7930 BOND = 1378.4381 ANGLE = 3657.6991 DIHED = 5373.4445 1-4 NB = 1779.3277 1-4 EEL = 24317.0806 VDWAALS = 51618.1904 EELEC = -484403.9735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 347863.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318026.8884 EKtot = 77935.4660 EPtot = -395962.3543 BOND = 1473.1182 ANGLE = 3733.5105 DIHED = 5410.9758 1-4 NB = 1784.2016 1-4 EEL = 24398.3671 VDWAALS = 52727.8375 EELEC = -485490.3650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8209E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 347864.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318026.2988 EKtot = 78388.9068 EPtot = -396415.2055 BOND = 1391.9072 ANGLE = 3760.3333 DIHED = 5425.9861 1-4 NB = 1810.0904 1-4 EEL = 24411.1574 VDWAALS = 52828.5704 EELEC = -486043.2504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 347865.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318029.0631 EKtot = 78392.8385 EPtot = -396421.9016 BOND = 1359.5039 ANGLE = 3713.7400 DIHED = 5382.7323 1-4 NB = 1794.3238 1-4 EEL = 24383.2779 VDWAALS = 52248.1567 EELEC = -485303.6361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 347866.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318027.1847 EKtot = 77901.9546 EPtot = -395929.1393 BOND = 1369.1160 ANGLE = 3815.9807 DIHED = 5402.7653 1-4 NB = 1770.7426 1-4 EEL = 24376.8117 VDWAALS = 52244.4258 EELEC = -484908.9814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1829E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 347867.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318028.0799 EKtot = 78213.9014 EPtot = -396241.9813 BOND = 1348.4338 ANGLE = 3706.2966 DIHED = 5376.5113 1-4 NB = 1787.8248 1-4 EEL = 24321.5908 VDWAALS = 52029.1694 EELEC = -484811.8079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1493E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 347868.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318025.8574 EKtot = 77910.0403 EPtot = -395935.8976 BOND = 1367.9149 ANGLE = 3684.3237 DIHED = 5436.3383 1-4 NB = 1797.8374 1-4 EEL = 24368.4262 VDWAALS = 52894.6099 EELEC = -485485.3480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 347869.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318026.8922 EKtot = 77909.4420 EPtot = -395936.3342 BOND = 1340.6947 ANGLE = 3688.8511 DIHED = 5387.1549 1-4 NB = 1803.7948 1-4 EEL = 24358.7543 VDWAALS = 52276.1027 EELEC = -484791.6867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8865E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 347870.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -318028.5602 EKtot = 78462.9718 EPtot = -396491.5320 BOND = 1361.1047 ANGLE = 3689.6424 DIHED = 5394.1402 1-4 NB = 1768.3872 1-4 EEL = 24382.4155 VDWAALS = 52880.5257 EELEC = -485967.7477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9862E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 347871.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318027.9083 EKtot = 77802.9791 EPtot = -395830.8873 BOND = 1368.4694 ANGLE = 3684.0064 DIHED = 5460.3155 1-4 NB = 1784.9753 1-4 EEL = 24343.2156 VDWAALS = 52364.0889 EELEC = -484835.9583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 347872.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318027.5564 EKtot = 77859.8821 EPtot = -395887.4386 BOND = 1337.0118 ANGLE = 3699.7134 DIHED = 5429.8037 1-4 NB = 1817.6053 1-4 EEL = 24376.0134 VDWAALS = 52157.6890 EELEC = -484705.2752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1975E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 347873.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318026.0177 EKtot = 78111.8699 EPtot = -396137.8876 BOND = 1423.1826 ANGLE = 3723.5425 DIHED = 5387.2687 1-4 NB = 1786.6280 1-4 EEL = 24363.6342 VDWAALS = 53335.9452 EELEC = -486158.0888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5246E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 347874.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318026.0312 EKtot = 78184.2628 EPtot = -396210.2940 BOND = 1426.1619 ANGLE = 3712.7248 DIHED = 5377.3293 1-4 NB = 1775.1186 1-4 EEL = 24303.9972 VDWAALS = 52478.3983 EELEC = -485284.0242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 347875.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318027.7155 EKtot = 78281.7453 EPtot = -396309.4609 BOND = 1402.9167 ANGLE = 3693.5320 DIHED = 5418.6357 1-4 NB = 1793.4275 1-4 EEL = 24381.3925 VDWAALS = 52710.0991 EELEC = -485709.4645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 347876.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318027.8230 EKtot = 78243.9697 EPtot = -396271.7927 BOND = 1347.4708 ANGLE = 3683.1291 DIHED = 5408.3029 1-4 NB = 1807.0342 1-4 EEL = 24390.6721 VDWAALS = 52628.1327 EELEC = -485536.5345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 347877.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318027.5783 EKtot = 78348.6262 EPtot = -396376.2045 BOND = 1365.7175 ANGLE = 3702.0223 DIHED = 5398.2939 1-4 NB = 1821.9365 1-4 EEL = 24372.5172 VDWAALS = 52957.5157 EELEC = -485994.2076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7816E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 347878.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318026.2359 EKtot = 78128.7910 EPtot = -396155.0268 BOND = 1375.5933 ANGLE = 3659.3947 DIHED = 5437.5803 1-4 NB = 1781.7021 1-4 EEL = 24389.8029 VDWAALS = 52125.8042 EELEC = -484924.9043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 347879.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318027.0557 EKtot = 78142.8966 EPtot = -396169.9523 BOND = 1452.4816 ANGLE = 3646.3554 DIHED = 5423.6737 1-4 NB = 1786.5156 1-4 EEL = 24364.9639 VDWAALS = 52336.3821 EELEC = -485180.3246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9699E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 347880.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318027.1010 EKtot = 77887.6112 EPtot = -395914.7123 BOND = 1371.2260 ANGLE = 3717.0689 DIHED = 5421.1723 1-4 NB = 1814.8000 1-4 EEL = 24388.5331 VDWAALS = 52688.9295 EELEC = -485316.4421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 347881.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318027.8374 EKtot = 78153.4617 EPtot = -396181.2991 BOND = 1347.1902 ANGLE = 3740.1100 DIHED = 5409.2193 1-4 NB = 1780.8897 1-4 EEL = 24354.9712 VDWAALS = 52608.2245 EELEC = -485421.9039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 347882.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318026.1311 EKtot = 77886.0122 EPtot = -395912.1433 BOND = 1415.4577 ANGLE = 3695.6493 DIHED = 5442.6504 1-4 NB = 1810.7467 1-4 EEL = 24390.4200 VDWAALS = 52672.1246 EELEC = -485339.1919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 347883.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318027.8597 EKtot = 77960.5218 EPtot = -395988.3815 BOND = 1334.0142 ANGLE = 3678.1117 DIHED = 5389.4215 1-4 NB = 1806.0058 1-4 EEL = 24427.6135 VDWAALS = 52632.8106 EELEC = -485256.3588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6017E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 347884.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318027.8391 EKtot = 78200.4398 EPtot = -396228.2789 BOND = 1388.2797 ANGLE = 3668.1135 DIHED = 5409.5678 1-4 NB = 1816.8317 1-4 EEL = 24347.8035 VDWAALS = 52147.6778 EELEC = -485006.5530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5207E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 347885.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318027.8154 EKtot = 78397.0211 EPtot = -396424.8365 BOND = 1360.9464 ANGLE = 3698.6584 DIHED = 5393.2347 1-4 NB = 1781.0303 1-4 EEL = 24401.2186 VDWAALS = 52731.4968 EELEC = -485791.4218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3293E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 347886.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318026.3881 EKtot = 78338.0356 EPtot = -396364.4237 BOND = 1457.0712 ANGLE = 3760.5196 DIHED = 5420.7372 1-4 NB = 1813.7783 1-4 EEL = 24301.5344 VDWAALS = 52628.1995 EELEC = -485746.2639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6975E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 347887.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318026.8131 EKtot = 77971.7560 EPtot = -395998.5691 BOND = 1447.8447 ANGLE = 3693.8827 DIHED = 5431.0355 1-4 NB = 1812.4534 1-4 EEL = 24425.1167 VDWAALS = 52834.8690 EELEC = -485643.7711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3839E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 347888.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318028.5434 EKtot = 78218.1481 EPtot = -396246.6915 BOND = 1406.2247 ANGLE = 3672.8160 DIHED = 5409.7496 1-4 NB = 1761.4927 1-4 EEL = 24408.7502 VDWAALS = 52062.7954 EELEC = -484968.5201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 347889.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318027.0643 EKtot = 78072.8334 EPtot = -396099.8978 BOND = 1412.2646 ANGLE = 3723.3577 DIHED = 5396.7545 1-4 NB = 1785.1649 1-4 EEL = 24281.2886 VDWAALS = 52420.1811 EELEC = -485118.9091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5856E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 347890.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318027.4402 EKtot = 78015.4458 EPtot = -396042.8859 BOND = 1413.7588 ANGLE = 3698.0539 DIHED = 5394.2460 1-4 NB = 1798.4239 1-4 EEL = 24384.6411 VDWAALS = 51992.4005 EELEC = -484724.4102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6963E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 347891.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318027.1742 EKtot = 78427.7243 EPtot = -396454.8985 BOND = 1410.8120 ANGLE = 3747.5282 DIHED = 5386.1021 1-4 NB = 1789.4547 1-4 EEL = 24383.0428 VDWAALS = 52491.7362 EELEC = -485663.5744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3007E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 347892.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318027.2855 EKtot = 78365.4915 EPtot = -396392.7770 BOND = 1421.3756 ANGLE = 3651.6575 DIHED = 5384.1621 1-4 NB = 1772.4639 1-4 EEL = 24380.1319 VDWAALS = 52400.4557 EELEC = -485403.0236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8668E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 347893.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318025.5137 EKtot = 78061.5416 EPtot = -396087.0553 BOND = 1421.0219 ANGLE = 3722.8487 DIHED = 5410.6280 1-4 NB = 1790.5416 1-4 EEL = 24351.6528 VDWAALS = 51837.2723 EELEC = -484621.0207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7073E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 347894.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318028.8613 EKtot = 78303.7023 EPtot = -396332.5636 BOND = 1444.0681 ANGLE = 3597.7946 DIHED = 5450.8699 1-4 NB = 1803.4433 1-4 EEL = 24456.9941 VDWAALS = 53358.0912 EELEC = -486443.8248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2490E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 347895.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318027.0786 EKtot = 78024.2067 EPtot = -396051.2853 BOND = 1405.3525 ANGLE = 3741.4967 DIHED = 5425.3229 1-4 NB = 1810.6272 1-4 EEL = 24332.0076 VDWAALS = 52297.6126 EELEC = -485063.7048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4994E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 347896.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318026.9677 EKtot = 78152.8569 EPtot = -396179.8246 BOND = 1404.0232 ANGLE = 3706.1965 DIHED = 5366.9685 1-4 NB = 1781.5029 1-4 EEL = 24370.0491 VDWAALS = 52541.7765 EELEC = -485350.3413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7526E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 347897.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318027.7768 EKtot = 78098.9991 EPtot = -396126.7759 BOND = 1349.8592 ANGLE = 3691.5537 DIHED = 5402.6008 1-4 NB = 1794.0774 1-4 EEL = 24341.2952 VDWAALS = 52180.1785 EELEC = -484886.3408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9934E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 347898.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318026.7580 EKtot = 77983.2231 EPtot = -396009.9811 BOND = 1407.6967 ANGLE = 3671.5620 DIHED = 5402.2098 1-4 NB = 1806.5656 1-4 EEL = 24409.2638 VDWAALS = 52081.2738 EELEC = -484788.5528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1828E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 347899.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318027.6031 EKtot = 78386.5263 EPtot = -396414.1294 BOND = 1394.7697 ANGLE = 3667.5755 DIHED = 5419.1790 1-4 NB = 1821.3183 1-4 EEL = 24364.0719 VDWAALS = 52145.4882 EELEC = -485226.5320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7333E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 347900.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318025.0889 EKtot = 77926.9971 EPtot = -395952.0860 BOND = 1355.8562 ANGLE = 3753.9801 DIHED = 5397.8254 1-4 NB = 1811.9838 1-4 EEL = 24370.4117 VDWAALS = 52438.3401 EELEC = -485080.4833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2991E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 347901.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318026.6147 EKtot = 78251.0777 EPtot = -396277.6924 BOND = 1391.6181 ANGLE = 3691.1937 DIHED = 5377.1836 1-4 NB = 1774.9742 1-4 EEL = 24290.5866 VDWAALS = 53149.8035 EELEC = -485953.0522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4053E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 347902.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318027.0656 EKtot = 78222.0756 EPtot = -396249.1411 BOND = 1395.0211 ANGLE = 3752.1846 DIHED = 5347.4086 1-4 NB = 1798.2454 1-4 EEL = 24307.8771 VDWAALS = 52040.4753 EELEC = -484890.3532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5615E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 347903.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318027.4335 EKtot = 78112.8876 EPtot = -396140.3211 BOND = 1389.1463 ANGLE = 3602.9363 DIHED = 5393.9589 1-4 NB = 1785.1299 1-4 EEL = 24387.1533 VDWAALS = 52439.2823 EELEC = -485137.9283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 347904.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318025.7576 EKtot = 77855.1825 EPtot = -395880.9401 BOND = 1434.6261 ANGLE = 3694.3668 DIHED = 5398.5756 1-4 NB = 1771.3036 1-4 EEL = 24338.4785 VDWAALS = 52598.6889 EELEC = -485116.9797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 347905.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318027.5265 EKtot = 78312.1708 EPtot = -396339.6972 BOND = 1368.3216 ANGLE = 3677.8583 DIHED = 5405.1443 1-4 NB = 1784.8538 1-4 EEL = 24376.2322 VDWAALS = 52494.3648 EELEC = -485446.4723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 347906.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318026.3800 EKtot = 78044.1458 EPtot = -396070.5258 BOND = 1395.3761 ANGLE = 3746.6126 DIHED = 5370.4312 1-4 NB = 1794.1173 1-4 EEL = 24315.4805 VDWAALS = 52320.1914 EELEC = -485012.7350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3336E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 347907.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318026.2305 EKtot = 77977.5317 EPtot = -396003.7623 BOND = 1390.4827 ANGLE = 3687.0691 DIHED = 5406.7756 1-4 NB = 1780.6078 1-4 EEL = 24369.9942 VDWAALS = 52848.6250 EELEC = -485487.3166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5719E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 347908.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318025.6859 EKtot = 78155.4575 EPtot = -396181.1434 BOND = 1349.1239 ANGLE = 3735.6793 DIHED = 5380.4890 1-4 NB = 1777.9106 1-4 EEL = 24300.6650 VDWAALS = 52183.1445 EELEC = -484908.1557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7143E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 347909.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318026.8138 EKtot = 78396.4316 EPtot = -396423.2454 BOND = 1401.0177 ANGLE = 3619.1205 DIHED = 5400.4310 1-4 NB = 1780.1407 1-4 EEL = 24358.0677 VDWAALS = 52848.6599 EELEC = -485830.6830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8703E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 347910.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318025.8710 EKtot = 78177.7066 EPtot = -396203.5776 BOND = 1372.9738 ANGLE = 3743.7757 DIHED = 5407.2096 1-4 NB = 1802.5767 1-4 EEL = 24352.8631 VDWAALS = 52655.2255 EELEC = -485538.2020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3257E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 347911.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318024.9458 EKtot = 78139.3146 EPtot = -396164.2605 BOND = 1360.9770 ANGLE = 3745.8396 DIHED = 5408.2934 1-4 NB = 1789.3780 1-4 EEL = 24325.0217 VDWAALS = 52659.6858 EELEC = -485453.4559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3877E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 347912.000 TEMP(K) = 300.02 PRESS = 0.0 Etot = -318024.9595 EKtot = 77702.5543 EPtot = -395727.5138 BOND = 1416.0087 ANGLE = 3695.5280 DIHED = 5391.4181 1-4 NB = 1827.5153 1-4 EEL = 24418.1948 VDWAALS = 52245.8089 EELEC = -484721.9876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 347913.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318025.0823 EKtot = 77862.0945 EPtot = -395887.1768 BOND = 1425.0034 ANGLE = 3696.9814 DIHED = 5463.2366 1-4 NB = 1813.6996 1-4 EEL = 24378.6262 VDWAALS = 52328.7966 EELEC = -484993.5205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 347914.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318025.7865 EKtot = 78057.8921 EPtot = -396083.6786 BOND = 1404.1120 ANGLE = 3712.5516 DIHED = 5400.2949 1-4 NB = 1770.9110 1-4 EEL = 24268.4947 VDWAALS = 52674.8326 EELEC = -485314.8754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6813E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 347915.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318026.5846 EKtot = 78078.6167 EPtot = -396105.2012 BOND = 1418.7864 ANGLE = 3718.1539 DIHED = 5355.5107 1-4 NB = 1773.6456 1-4 EEL = 24345.2193 VDWAALS = 52397.5408 EELEC = -485114.0579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 347916.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318026.7387 EKtot = 77964.4641 EPtot = -395991.2028 BOND = 1441.1118 ANGLE = 3667.0201 DIHED = 5452.0909 1-4 NB = 1776.5162 1-4 EEL = 24368.2158 VDWAALS = 52665.7946 EELEC = -485361.9521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3243E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 347917.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318027.1237 EKtot = 77961.3312 EPtot = -395988.4549 BOND = 1419.5363 ANGLE = 3658.9454 DIHED = 5420.3610 1-4 NB = 1800.8528 1-4 EEL = 24356.1550 VDWAALS = 52652.6513 EELEC = -485296.9567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5926E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 347918.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318027.5185 EKtot = 78011.5459 EPtot = -396039.0644 BOND = 1404.8694 ANGLE = 3685.4004 DIHED = 5425.6141 1-4 NB = 1802.3229 1-4 EEL = 24290.9785 VDWAALS = 52546.5748 EELEC = -485194.8245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5608E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 347919.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318027.0267 EKtot = 78144.0599 EPtot = -396171.0865 BOND = 1404.7513 ANGLE = 3697.5351 DIHED = 5402.8816 1-4 NB = 1789.0741 1-4 EEL = 24355.9896 VDWAALS = 52205.0048 EELEC = -485026.3231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5796E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 347920.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318027.3112 EKtot = 77865.4232 EPtot = -395892.7344 BOND = 1351.7031 ANGLE = 3759.6714 DIHED = 5396.5036 1-4 NB = 1809.6465 1-4 EEL = 24383.0447 VDWAALS = 52559.1104 EELEC = -485152.4140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7908E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 347921.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318028.4965 EKtot = 78386.1403 EPtot = -396414.6367 BOND = 1388.7816 ANGLE = 3611.5470 DIHED = 5397.0074 1-4 NB = 1782.5091 1-4 EEL = 24307.2768 VDWAALS = 52133.8167 EELEC = -485035.5754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 347922.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318026.9582 EKtot = 78033.3180 EPtot = -396060.2761 BOND = 1419.0734 ANGLE = 3654.0095 DIHED = 5380.9834 1-4 NB = 1783.7763 1-4 EEL = 24396.3160 VDWAALS = 52685.2300 EELEC = -485379.6648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 347923.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318025.6923 EKtot = 78110.5954 EPtot = -396136.2877 BOND = 1419.9530 ANGLE = 3766.8030 DIHED = 5380.3365 1-4 NB = 1767.1382 1-4 EEL = 24313.2835 VDWAALS = 52708.5322 EELEC = -485492.3342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 347924.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318029.1463 EKtot = 77961.0249 EPtot = -395990.1712 BOND = 1388.8045 ANGLE = 3707.5207 DIHED = 5429.6915 1-4 NB = 1791.8302 1-4 EEL = 24362.4503 VDWAALS = 52731.3174 EELEC = -485401.7858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 347925.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318028.2941 EKtot = 78203.0122 EPtot = -396231.3063 BOND = 1403.8878 ANGLE = 3723.7317 DIHED = 5394.8774 1-4 NB = 1786.0190 1-4 EEL = 24383.3299 VDWAALS = 52427.2007 EELEC = -485350.3526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6398E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 347926.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318026.8200 EKtot = 77901.3254 EPtot = -395928.1454 BOND = 1429.6202 ANGLE = 3721.6848 DIHED = 5404.8842 1-4 NB = 1803.7745 1-4 EEL = 24342.6795 VDWAALS = 52691.8050 EELEC = -485322.5936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 347927.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318027.2115 EKtot = 78228.3456 EPtot = -396255.5572 BOND = 1401.7841 ANGLE = 3716.6767 DIHED = 5389.0594 1-4 NB = 1813.1907 1-4 EEL = 24362.9652 VDWAALS = 52454.1711 EELEC = -485393.4044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1018E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 347928.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318026.3168 EKtot = 78154.1584 EPtot = -396180.4753 BOND = 1371.6121 ANGLE = 3725.4194 DIHED = 5451.2019 1-4 NB = 1787.5428 1-4 EEL = 24369.7470 VDWAALS = 52413.0516 EELEC = -485299.0501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4253E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 347929.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318026.9098 EKtot = 77933.5509 EPtot = -395960.4608 BOND = 1402.2671 ANGLE = 3715.2909 DIHED = 5465.0943 1-4 NB = 1772.6799 1-4 EEL = 24332.3986 VDWAALS = 52240.5715 EELEC = -484888.7630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6099E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 347930.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318026.9596 EKtot = 78217.5091 EPtot = -396244.4687 BOND = 1469.1574 ANGLE = 3753.4940 DIHED = 5363.7894 1-4 NB = 1793.1759 1-4 EEL = 24350.5420 VDWAALS = 52704.2573 EELEC = -485678.8847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1797E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 347931.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318027.8028 EKtot = 78103.5530 EPtot = -396131.3558 BOND = 1429.4209 ANGLE = 3737.9240 DIHED = 5393.5401 1-4 NB = 1795.6251 1-4 EEL = 24313.7238 VDWAALS = 52813.6159 EELEC = -485615.2055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 347932.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318026.3923 EKtot = 78261.1190 EPtot = -396287.5113 BOND = 1419.2667 ANGLE = 3645.4771 DIHED = 5400.4309 1-4 NB = 1779.0390 1-4 EEL = 24398.1610 VDWAALS = 52308.9775 EELEC = -485238.8636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6809E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 347933.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318028.8584 EKtot = 78058.4487 EPtot = -396087.3071 BOND = 1353.7875 ANGLE = 3647.6722 DIHED = 5404.4360 1-4 NB = 1822.2214 1-4 EEL = 24404.8254 VDWAALS = 52750.8645 EELEC = -485471.1140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9192E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 347934.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318026.6066 EKtot = 77949.3613 EPtot = -395975.9678 BOND = 1390.2743 ANGLE = 3770.5498 DIHED = 5413.0623 1-4 NB = 1786.8666 1-4 EEL = 24392.6691 VDWAALS = 52232.2569 EELEC = -484961.6469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3498E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 347935.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318026.9229 EKtot = 77890.6783 EPtot = -395917.6012 BOND = 1414.2563 ANGLE = 3742.0624 DIHED = 5400.8418 1-4 NB = 1780.8052 1-4 EEL = 24320.5941 VDWAALS = 52324.8647 EELEC = -484901.0255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6861E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 347936.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318028.3743 EKtot = 78233.0407 EPtot = -396261.4150 BOND = 1394.0550 ANGLE = 3677.9245 DIHED = 5385.4928 1-4 NB = 1786.7282 1-4 EEL = 24317.9525 VDWAALS = 52213.1232 EELEC = -485036.6911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 347937.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318026.2351 EKtot = 78097.4684 EPtot = -396123.7035 BOND = 1436.9864 ANGLE = 3732.2373 DIHED = 5421.6463 1-4 NB = 1795.4665 1-4 EEL = 24319.2468 VDWAALS = 52512.9026 EELEC = -485342.1894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9292E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 347938.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318027.7946 EKtot = 78267.0129 EPtot = -396294.8075 BOND = 1386.5648 ANGLE = 3733.1129 DIHED = 5386.3051 1-4 NB = 1784.7182 1-4 EEL = 24313.2204 VDWAALS = 52539.8357 EELEC = -485438.5646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2307E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 347939.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318026.9721 EKtot = 78068.4409 EPtot = -396095.4130 BOND = 1425.6893 ANGLE = 3741.0241 DIHED = 5412.9954 1-4 NB = 1755.2463 1-4 EEL = 24270.3034 VDWAALS = 52134.2055 EELEC = -484834.8769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 347940.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318029.1474 EKtot = 77878.9114 EPtot = -395908.0587 BOND = 1423.6261 ANGLE = 3705.5018 DIHED = 5415.8912 1-4 NB = 1776.7751 1-4 EEL = 24310.0339 VDWAALS = 51905.5859 EELEC = -484445.4726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7578E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 347941.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318027.0957 EKtot = 78169.7788 EPtot = -396196.8745 BOND = 1412.0812 ANGLE = 3776.1325 DIHED = 5385.4205 1-4 NB = 1773.1349 1-4 EEL = 24361.4197 VDWAALS = 52115.9875 EELEC = -485021.0509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8324E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 347942.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318027.5532 EKtot = 78183.9421 EPtot = -396211.4953 BOND = 1406.6030 ANGLE = 3699.1558 DIHED = 5421.1487 1-4 NB = 1810.0386 1-4 EEL = 24386.2619 VDWAALS = 52224.5414 EELEC = -485159.2448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 347943.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318027.9968 EKtot = 78194.0961 EPtot = -396222.0928 BOND = 1377.1880 ANGLE = 3736.4309 DIHED = 5440.0253 1-4 NB = 1777.6104 1-4 EEL = 24349.9588 VDWAALS = 52383.9204 EELEC = -485287.2265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3018E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 347944.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318028.3310 EKtot = 78224.8438 EPtot = -396253.1748 BOND = 1413.6495 ANGLE = 3739.1124 DIHED = 5429.2683 1-4 NB = 1803.8788 1-4 EEL = 24329.2105 VDWAALS = 52688.8883 EELEC = -485657.1825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6320E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 347945.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318026.9056 EKtot = 77960.0935 EPtot = -395986.9991 BOND = 1430.9946 ANGLE = 3676.4439 DIHED = 5383.7460 1-4 NB = 1808.4742 1-4 EEL = 24358.7561 VDWAALS = 51964.4523 EELEC = -484609.8662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 347946.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318027.2687 EKtot = 77932.2420 EPtot = -395959.5107 BOND = 1335.0632 ANGLE = 3689.4285 DIHED = 5374.0806 1-4 NB = 1804.9851 1-4 EEL = 24400.2735 VDWAALS = 52545.2121 EELEC = -485108.5537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 347947.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318026.6974 EKtot = 78163.6221 EPtot = -396190.3195 BOND = 1399.4286 ANGLE = 3751.3990 DIHED = 5401.7951 1-4 NB = 1782.8228 1-4 EEL = 24394.9132 VDWAALS = 52142.1761 EELEC = -485062.8543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 347948.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318026.1257 EKtot = 78213.6939 EPtot = -396239.8196 BOND = 1414.8734 ANGLE = 3704.0646 DIHED = 5399.4061 1-4 NB = 1822.6488 1-4 EEL = 24389.5514 VDWAALS = 52501.3242 EELEC = -485471.6883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6485E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 347949.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318026.9944 EKtot = 78187.9042 EPtot = -396214.8986 BOND = 1393.7791 ANGLE = 3583.7142 DIHED = 5377.3063 1-4 NB = 1810.5514 1-4 EEL = 24363.1150 VDWAALS = 52567.8003 EELEC = -485311.1648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5780E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 347950.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318026.3792 EKtot = 78240.8124 EPtot = -396267.1916 BOND = 1405.0627 ANGLE = 3685.6200 DIHED = 5392.4960 1-4 NB = 1786.3260 1-4 EEL = 24322.9955 VDWAALS = 52583.8472 EELEC = -485443.5391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8606E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 347951.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318026.6502 EKtot = 78256.0105 EPtot = -396282.6607 BOND = 1413.2497 ANGLE = 3735.2886 DIHED = 5362.3417 1-4 NB = 1762.5113 1-4 EEL = 24252.6085 VDWAALS = 51660.6319 EELEC = -484469.2924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 347952.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318027.2714 EKtot = 78111.9962 EPtot = -396139.2676 BOND = 1407.8422 ANGLE = 3634.0140 DIHED = 5413.7411 1-4 NB = 1765.9462 1-4 EEL = 24286.4277 VDWAALS = 52487.2384 EELEC = -485134.4772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1861E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 347953.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318026.6526 EKtot = 78101.6251 EPtot = -396128.2777 BOND = 1421.5238 ANGLE = 3753.8229 DIHED = 5399.7791 1-4 NB = 1779.6832 1-4 EEL = 24384.0719 VDWAALS = 52503.6904 EELEC = -485370.8490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5770E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 347954.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318027.4276 EKtot = 78258.9353 EPtot = -396286.3629 BOND = 1355.5963 ANGLE = 3715.1341 DIHED = 5365.8601 1-4 NB = 1802.6029 1-4 EEL = 24310.4936 VDWAALS = 52584.2418 EELEC = -485420.2917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5215E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 347955.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318026.8934 EKtot = 78156.7425 EPtot = -396183.6359 BOND = 1366.6640 ANGLE = 3712.5954 DIHED = 5401.4956 1-4 NB = 1778.9736 1-4 EEL = 24356.8775 VDWAALS = 52342.7845 EELEC = -485143.0266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8084E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 347956.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318026.9994 EKtot = 78166.6897 EPtot = -396193.6892 BOND = 1350.7663 ANGLE = 3761.8370 DIHED = 5374.0873 1-4 NB = 1790.4917 1-4 EEL = 24377.2690 VDWAALS = 52359.4366 EELEC = -485207.5771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5498E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 347957.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -318028.4255 EKtot = 77782.2994 EPtot = -395810.7249 BOND = 1334.1137 ANGLE = 3716.0466 DIHED = 5399.5582 1-4 NB = 1809.2730 1-4 EEL = 24402.5009 VDWAALS = 52229.2256 EELEC = -484701.4430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 347958.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318026.5060 EKtot = 78128.7048 EPtot = -396155.2108 BOND = 1407.9872 ANGLE = 3620.5728 DIHED = 5395.4987 1-4 NB = 1799.6212 1-4 EEL = 24318.5507 VDWAALS = 52782.2360 EELEC = -485479.6773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4236E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 347959.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318026.9684 EKtot = 78196.6957 EPtot = -396223.6642 BOND = 1396.3977 ANGLE = 3746.4549 DIHED = 5426.7026 1-4 NB = 1757.6053 1-4 EEL = 24272.8490 VDWAALS = 52639.0865 EELEC = -485462.7601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7083E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 347960.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318027.4218 EKtot = 78054.6112 EPtot = -396082.0330 BOND = 1459.8228 ANGLE = 3631.0592 DIHED = 5390.1017 1-4 NB = 1797.0532 1-4 EEL = 24332.8704 VDWAALS = 51967.6516 EELEC = -484660.5918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5236E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 347961.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318027.1744 EKtot = 78119.5752 EPtot = -396146.7496 BOND = 1376.9753 ANGLE = 3691.1232 DIHED = 5385.6705 1-4 NB = 1813.5480 1-4 EEL = 24376.3206 VDWAALS = 52400.8150 EELEC = -485191.2022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 347962.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318025.3507 EKtot = 78131.6127 EPtot = -396156.9635 BOND = 1404.3050 ANGLE = 3666.3599 DIHED = 5406.7696 1-4 NB = 1793.8174 1-4 EEL = 24315.9067 VDWAALS = 52713.8923 EELEC = -485458.0144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6470E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 347963.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318025.6103 EKtot = 77908.0272 EPtot = -395933.6375 BOND = 1390.1420 ANGLE = 3647.2078 DIHED = 5424.6613 1-4 NB = 1802.3514 1-4 EEL = 24370.7534 VDWAALS = 52684.6167 EELEC = -485253.3699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5874E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 347964.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318025.1329 EKtot = 77957.4538 EPtot = -395982.5867 BOND = 1416.5978 ANGLE = 3637.3151 DIHED = 5401.7930 1-4 NB = 1799.6636 1-4 EEL = 24376.3768 VDWAALS = 52372.3969 EELEC = -484986.7298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 347965.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318027.6133 EKtot = 77973.1862 EPtot = -396000.7995 BOND = 1410.4288 ANGLE = 3662.6817 DIHED = 5426.7016 1-4 NB = 1832.2933 1-4 EEL = 24352.3690 VDWAALS = 52859.3564 EELEC = -485544.6304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 347966.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318025.8943 EKtot = 78104.2359 EPtot = -396130.1302 BOND = 1386.6958 ANGLE = 3707.7470 DIHED = 5363.1962 1-4 NB = 1785.9421 1-4 EEL = 24385.4550 VDWAALS = 52634.4465 EELEC = -485393.6127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 347967.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318026.8302 EKtot = 78180.1216 EPtot = -396206.9518 BOND = 1419.0973 ANGLE = 3648.7660 DIHED = 5435.2263 1-4 NB = 1782.7670 1-4 EEL = 24365.8300 VDWAALS = 52486.5481 EELEC = -485345.1867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3342E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 347968.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318026.2363 EKtot = 78047.2341 EPtot = -396073.4704 BOND = 1354.1690 ANGLE = 3739.4774 DIHED = 5414.9680 1-4 NB = 1775.8211 1-4 EEL = 24352.6345 VDWAALS = 52939.9821 EELEC = -485650.5224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6871E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 347969.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318028.1644 EKtot = 78083.3088 EPtot = -396111.4732 BOND = 1332.9187 ANGLE = 3737.1199 DIHED = 5431.8310 1-4 NB = 1756.0921 1-4 EEL = 24370.8263 VDWAALS = 52566.3173 EELEC = -485306.5786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3274E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 347970.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318028.7438 EKtot = 78398.4783 EPtot = -396427.2221 BOND = 1346.3989 ANGLE = 3703.8971 DIHED = 5405.8694 1-4 NB = 1763.9333 1-4 EEL = 24363.5473 VDWAALS = 52872.5974 EELEC = -485883.4655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 347971.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318027.9081 EKtot = 78279.4696 EPtot = -396307.3777 BOND = 1396.9672 ANGLE = 3599.9161 DIHED = 5392.4470 1-4 NB = 1788.8083 1-4 EEL = 24461.5136 VDWAALS = 52183.1924 EELEC = -485130.2225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 347972.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318027.1205 EKtot = 78025.8979 EPtot = -396053.0184 BOND = 1388.3404 ANGLE = 3721.4118 DIHED = 5369.2776 1-4 NB = 1816.7250 1-4 EEL = 24363.5646 VDWAALS = 52551.7863 EELEC = -485264.1241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6949E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 347973.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318027.9077 EKtot = 77877.3200 EPtot = -395905.2277 BOND = 1347.2942 ANGLE = 3632.7204 DIHED = 5432.9732 1-4 NB = 1801.6980 1-4 EEL = 24349.5598 VDWAALS = 52458.9607 EELEC = -484928.4341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3786E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 347974.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318027.3735 EKtot = 78259.5724 EPtot = -396286.9459 BOND = 1398.6314 ANGLE = 3653.7554 DIHED = 5392.0489 1-4 NB = 1807.2082 1-4 EEL = 24335.7309 VDWAALS = 51932.4773 EELEC = -484806.7980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5730E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 347975.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318025.1229 EKtot = 78057.2765 EPtot = -396082.3994 BOND = 1392.8892 ANGLE = 3666.2151 DIHED = 5450.6139 1-4 NB = 1769.9268 1-4 EEL = 24383.1206 VDWAALS = 52750.0046 EELEC = -485495.1695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9582E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 347976.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318026.6345 EKtot = 77923.8322 EPtot = -395950.4668 BOND = 1376.2811 ANGLE = 3717.7234 DIHED = 5402.5199 1-4 NB = 1742.5572 1-4 EEL = 24365.2618 VDWAALS = 52467.8983 EELEC = -485022.7086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 347977.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318027.0401 EKtot = 78206.8871 EPtot = -396233.9272 BOND = 1362.9341 ANGLE = 3698.5310 DIHED = 5424.6964 1-4 NB = 1778.9464 1-4 EEL = 24375.2519 VDWAALS = 52991.7786 EELEC = -485866.0656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3291E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 347978.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318026.4133 EKtot = 78248.0247 EPtot = -396274.4380 BOND = 1387.8850 ANGLE = 3724.3828 DIHED = 5415.8749 1-4 NB = 1785.2240 1-4 EEL = 24344.3476 VDWAALS = 52963.1723 EELEC = -485895.3246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 347979.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318025.7720 EKtot = 78054.7761 EPtot = -396080.5481 BOND = 1408.5892 ANGLE = 3678.5807 DIHED = 5429.0542 1-4 NB = 1763.0908 1-4 EEL = 24300.8208 VDWAALS = 52573.7061 EELEC = -485234.3898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7361E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 347980.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318026.9138 EKtot = 77916.9241 EPtot = -395943.8379 BOND = 1404.3977 ANGLE = 3592.2599 DIHED = 5420.0346 1-4 NB = 1790.1657 1-4 EEL = 24450.1609 VDWAALS = 51869.7239 EELEC = -484470.5806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7902E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 347981.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318027.2068 EKtot = 78107.3914 EPtot = -396134.5982 BOND = 1429.1466 ANGLE = 3629.9374 DIHED = 5368.8121 1-4 NB = 1798.8499 1-4 EEL = 24402.5329 VDWAALS = 51984.4011 EELEC = -484748.2782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5452E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 347982.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318027.4248 EKtot = 78198.9005 EPtot = -396226.3253 BOND = 1377.1070 ANGLE = 3686.9640 DIHED = 5396.7821 1-4 NB = 1810.0867 1-4 EEL = 24391.3910 VDWAALS = 52708.7815 EELEC = -485597.4376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4043E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 347983.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318028.5646 EKtot = 78175.0893 EPtot = -396203.6538 BOND = 1340.1480 ANGLE = 3645.5159 DIHED = 5415.1010 1-4 NB = 1814.2167 1-4 EEL = 24441.2458 VDWAALS = 52061.4642 EELEC = -484921.3456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7555E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 347984.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -318026.3155 EKtot = 77787.0593 EPtot = -395813.3748 BOND = 1395.9804 ANGLE = 3742.7418 DIHED = 5435.0720 1-4 NB = 1820.4420 1-4 EEL = 24370.4964 VDWAALS = 52353.2226 EELEC = -484931.3301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 347985.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318027.3051 EKtot = 78022.3168 EPtot = -396049.6219 BOND = 1408.7309 ANGLE = 3691.1332 DIHED = 5426.7059 1-4 NB = 1791.6635 1-4 EEL = 24326.5073 VDWAALS = 52585.9420 EELEC = -485280.3048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5711E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 347986.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318027.5257 EKtot = 77960.6478 EPtot = -395988.1735 BOND = 1422.9247 ANGLE = 3689.9552 DIHED = 5387.3626 1-4 NB = 1794.0722 1-4 EEL = 24378.6522 VDWAALS = 53011.1376 EELEC = -485672.2779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4320E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 347987.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318026.2078 EKtot = 78414.6568 EPtot = -396440.8646 BOND = 1377.4159 ANGLE = 3615.9240 DIHED = 5366.5314 1-4 NB = 1772.6988 1-4 EEL = 24367.0922 VDWAALS = 51920.5209 EELEC = -484861.0478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 347988.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318027.2048 EKtot = 78345.7415 EPtot = -396372.9462 BOND = 1333.8142 ANGLE = 3694.3710 DIHED = 5418.9113 1-4 NB = 1790.7284 1-4 EEL = 24431.4129 VDWAALS = 52702.8816 EELEC = -485745.0656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4329E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 347989.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318027.3494 EKtot = 78269.7881 EPtot = -396297.1374 BOND = 1434.6708 ANGLE = 3616.7831 DIHED = 5388.4093 1-4 NB = 1812.9192 1-4 EEL = 24434.4945 VDWAALS = 52504.6334 EELEC = -485489.0476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9567E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 347990.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318026.5713 EKtot = 78281.3239 EPtot = -396307.8952 BOND = 1378.8453 ANGLE = 3672.0430 DIHED = 5398.0218 1-4 NB = 1797.7508 1-4 EEL = 24370.8798 VDWAALS = 52100.5360 EELEC = -485025.9719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7797E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 347991.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318026.9227 EKtot = 77927.9835 EPtot = -395954.9062 BOND = 1426.3206 ANGLE = 3649.1857 DIHED = 5380.5026 1-4 NB = 1784.6745 1-4 EEL = 24355.0482 VDWAALS = 52943.2504 EELEC = -485493.8882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2627E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 347992.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318025.7034 EKtot = 78100.4481 EPtot = -396126.1515 BOND = 1349.0938 ANGLE = 3669.5292 DIHED = 5387.8258 1-4 NB = 1806.2552 1-4 EEL = 24448.6692 VDWAALS = 52932.2143 EELEC = -485719.7391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7732E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 347993.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318028.5858 EKtot = 78336.0137 EPtot = -396364.5995 BOND = 1388.9373 ANGLE = 3595.0615 DIHED = 5360.7269 1-4 NB = 1817.5232 1-4 EEL = 24393.5156 VDWAALS = 53199.3425 EELEC = -486119.7065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5957E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 347994.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318026.3336 EKtot = 77888.0876 EPtot = -395914.4213 BOND = 1445.2434 ANGLE = 3666.0320 DIHED = 5402.7671 1-4 NB = 1749.3223 1-4 EEL = 24367.5524 VDWAALS = 52107.0914 EELEC = -484652.4299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 347995.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318027.2600 EKtot = 78215.4595 EPtot = -396242.7195 BOND = 1385.6317 ANGLE = 3686.6645 DIHED = 5395.5711 1-4 NB = 1793.7637 1-4 EEL = 24333.8195 VDWAALS = 52567.3845 EELEC = -485405.5545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 347996.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318026.5916 EKtot = 77799.3328 EPtot = -395825.9245 BOND = 1386.2178 ANGLE = 3732.2264 DIHED = 5429.7426 1-4 NB = 1757.3916 1-4 EEL = 24312.1196 VDWAALS = 52726.0161 EELEC = -485169.6385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6877E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 347997.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318026.0075 EKtot = 78021.2122 EPtot = -396047.2198 BOND = 1367.6295 ANGLE = 3640.1862 DIHED = 5371.8084 1-4 NB = 1800.7378 1-4 EEL = 24348.4519 VDWAALS = 52921.8969 EELEC = -485497.9305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 347998.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318027.6163 EKtot = 77977.4012 EPtot = -396005.0174 BOND = 1356.6877 ANGLE = 3651.4787 DIHED = 5385.3649 1-4 NB = 1792.2216 1-4 EEL = 24380.6903 VDWAALS = 51617.0711 EELEC = -484188.5319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1897E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 347999.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -318028.3715 EKtot = 78473.0655 EPtot = -396501.4371 BOND = 1365.6640 ANGLE = 3646.9177 DIHED = 5395.0580 1-4 NB = 1791.3467 1-4 EEL = 24335.5719 VDWAALS = 52130.0557 EELEC = -485166.0511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6574E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 348000.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318027.5822 EKtot = 78200.9787 EPtot = -396228.5609 BOND = 1331.6772 ANGLE = 3643.3335 DIHED = 5441.5440 1-4 NB = 1820.8737 1-4 EEL = 24462.0839 VDWAALS = 52075.9056 EELEC = -485003.9788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8989E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 348001.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318025.3201 EKtot = 77928.0952 EPtot = -395953.4152 BOND = 1421.2763 ANGLE = 3689.7191 DIHED = 5407.5575 1-4 NB = 1784.3391 1-4 EEL = 24274.1138 VDWAALS = 52759.6559 EELEC = -485290.0769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3885E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 348002.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318025.8580 EKtot = 78038.2668 EPtot = -396064.1248 BOND = 1370.8577 ANGLE = 3646.6686 DIHED = 5439.3171 1-4 NB = 1788.6708 1-4 EEL = 24412.2739 VDWAALS = 52096.9001 EELEC = -484818.8131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 348003.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318027.5975 EKtot = 78075.3438 EPtot = -396102.9413 BOND = 1300.2162 ANGLE = 3714.6485 DIHED = 5391.8206 1-4 NB = 1767.4557 1-4 EEL = 24436.1255 VDWAALS = 51739.5364 EELEC = -484452.7442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 348004.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318026.9140 EKtot = 77927.1959 EPtot = -395954.1099 BOND = 1414.9659 ANGLE = 3591.5325 DIHED = 5442.4472 1-4 NB = 1777.4464 1-4 EEL = 24386.3772 VDWAALS = 52155.3672 EELEC = -484722.2465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 348005.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318027.4185 EKtot = 78154.6873 EPtot = -396182.1058 BOND = 1356.0190 ANGLE = 3734.4793 DIHED = 5418.6095 1-4 NB = 1780.3657 1-4 EEL = 24414.5075 VDWAALS = 52786.5988 EELEC = -485672.6855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8377E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 348006.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318025.7522 EKtot = 77878.7257 EPtot = -395904.4780 BOND = 1399.0760 ANGLE = 3698.8536 DIHED = 5350.4477 1-4 NB = 1811.6859 1-4 EEL = 24428.2974 VDWAALS = 52668.1585 EELEC = -485260.9970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 348007.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318026.5856 EKtot = 78216.7220 EPtot = -396243.3076 BOND = 1434.5436 ANGLE = 3602.2707 DIHED = 5394.5585 1-4 NB = 1785.7856 1-4 EEL = 24312.3742 VDWAALS = 52588.5308 EELEC = -485361.3710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6970E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 348008.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318027.0654 EKtot = 78270.5485 EPtot = -396297.6139 BOND = 1344.2948 ANGLE = 3773.7543 DIHED = 5414.1799 1-4 NB = 1741.1979 1-4 EEL = 24324.0493 VDWAALS = 52518.7502 EELEC = -485413.8403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 348009.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -318027.0459 EKtot = 77774.8492 EPtot = -395801.8951 BOND = 1376.1583 ANGLE = 3731.0403 DIHED = 5418.0263 1-4 NB = 1802.3067 1-4 EEL = 24324.4004 VDWAALS = 52038.0699 EELEC = -484491.8969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1522E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 348010.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318030.7306 EKtot = 78204.5909 EPtot = -396235.3215 BOND = 1324.4546 ANGLE = 3716.1865 DIHED = 5360.8485 1-4 NB = 1804.0899 1-4 EEL = 24358.7945 VDWAALS = 52293.4702 EELEC = -485093.1656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2338E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 348011.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318026.9726 EKtot = 78203.7396 EPtot = -396230.7121 BOND = 1435.3686 ANGLE = 3657.5993 DIHED = 5391.7829 1-4 NB = 1761.3843 1-4 EEL = 24371.4065 VDWAALS = 52431.5583 EELEC = -485279.8121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 348012.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318027.0101 EKtot = 78105.8188 EPtot = -396132.8289 BOND = 1403.9711 ANGLE = 3724.0448 DIHED = 5353.1590 1-4 NB = 1768.3415 1-4 EEL = 24366.6385 VDWAALS = 53030.4700 EELEC = -485779.4538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6333E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 348013.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318025.9316 EKtot = 78186.1418 EPtot = -396212.0734 BOND = 1358.0115 ANGLE = 3773.9645 DIHED = 5356.2432 1-4 NB = 1787.3896 1-4 EEL = 24325.7623 VDWAALS = 52100.9422 EELEC = -484914.3867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8383E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 348014.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318028.0319 EKtot = 78171.2146 EPtot = -396199.2465 BOND = 1405.1185 ANGLE = 3776.6271 DIHED = 5372.6403 1-4 NB = 1777.7640 1-4 EEL = 24383.6662 VDWAALS = 53095.3330 EELEC = -486010.3955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5643E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 348015.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318025.3454 EKtot = 78182.4986 EPtot = -396207.8440 BOND = 1405.6985 ANGLE = 3752.0554 DIHED = 5377.9153 1-4 NB = 1778.7941 1-4 EEL = 24318.2666 VDWAALS = 52594.6783 EELEC = -485435.2522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 348016.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318026.3455 EKtot = 78162.1273 EPtot = -396188.4728 BOND = 1430.8106 ANGLE = 3764.9469 DIHED = 5413.0860 1-4 NB = 1789.0512 1-4 EEL = 24289.4359 VDWAALS = 52180.3548 EELEC = -485056.1582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8775E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 348017.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318025.1945 EKtot = 77878.2403 EPtot = -395903.4348 BOND = 1391.7447 ANGLE = 3739.6800 DIHED = 5395.8985 1-4 NB = 1830.6809 1-4 EEL = 24387.5578 VDWAALS = 52723.7332 EELEC = -485372.7299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7179E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 348018.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318028.9343 EKtot = 78290.9743 EPtot = -396319.9086 BOND = 1410.1495 ANGLE = 3734.1262 DIHED = 5368.8922 1-4 NB = 1777.7710 1-4 EEL = 24340.5803 VDWAALS = 52259.1944 EELEC = -485210.6221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7246E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 348019.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318029.4231 EKtot = 78412.2314 EPtot = -396441.6545 BOND = 1371.7141 ANGLE = 3707.1148 DIHED = 5325.2618 1-4 NB = 1796.7437 1-4 EEL = 24461.5664 VDWAALS = 52585.1139 EELEC = -485689.1690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 348020.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318025.4860 EKtot = 78388.2576 EPtot = -396413.7435 BOND = 1417.6420 ANGLE = 3775.3174 DIHED = 5350.6315 1-4 NB = 1801.1390 1-4 EEL = 24344.9273 VDWAALS = 52697.1378 EELEC = -485800.5385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5073E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 348021.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318027.3786 EKtot = 77971.3108 EPtot = -395998.6894 BOND = 1347.0700 ANGLE = 3693.5387 DIHED = 5374.4582 1-4 NB = 1792.5382 1-4 EEL = 24343.9481 VDWAALS = 51969.0843 EELEC = -484519.3268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9541E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 348022.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318028.8847 EKtot = 78140.1616 EPtot = -396169.0463 BOND = 1393.2885 ANGLE = 3697.9019 DIHED = 5354.7056 1-4 NB = 1778.8763 1-4 EEL = 24356.0755 VDWAALS = 52179.8740 EELEC = -484929.7682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4260E-08 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 348023.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318026.8908 EKtot = 78227.1103 EPtot = -396254.0011 BOND = 1379.4239 ANGLE = 3780.6443 DIHED = 5411.9915 1-4 NB = 1783.3337 1-4 EEL = 24337.7849 VDWAALS = 52638.6428 EELEC = -485585.8221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8221E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 348024.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318025.9595 EKtot = 77927.3773 EPtot = -395953.3367 BOND = 1454.9720 ANGLE = 3721.4822 DIHED = 5433.0727 1-4 NB = 1779.1111 1-4 EEL = 24389.4124 VDWAALS = 52322.0334 EELEC = -485053.4205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9637E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 348025.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318026.2738 EKtot = 78295.5858 EPtot = -396321.8596 BOND = 1401.4602 ANGLE = 3747.6440 DIHED = 5411.9614 1-4 NB = 1761.9917 1-4 EEL = 24396.9612 VDWAALS = 52625.5759 EELEC = -485667.4540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 348026.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318027.1947 EKtot = 78213.6241 EPtot = -396240.8189 BOND = 1437.1031 ANGLE = 3722.5845 DIHED = 5414.1600 1-4 NB = 1790.3407 1-4 EEL = 24369.9611 VDWAALS = 52154.9104 EELEC = -485129.8786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 348027.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318027.7995 EKtot = 78265.1420 EPtot = -396292.9415 BOND = 1365.1561 ANGLE = 3679.3868 DIHED = 5448.3532 1-4 NB = 1772.2985 1-4 EEL = 24293.3359 VDWAALS = 52604.5542 EELEC = -485456.0262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2483E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 348028.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318028.1272 EKtot = 78105.7944 EPtot = -396133.9216 BOND = 1380.6136 ANGLE = 3693.1844 DIHED = 5419.7304 1-4 NB = 1783.3754 1-4 EEL = 24350.5330 VDWAALS = 52047.4360 EELEC = -484808.7944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5302E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 348029.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318028.3190 EKtot = 77895.8751 EPtot = -395924.1941 BOND = 1398.0948 ANGLE = 3688.4776 DIHED = 5425.1346 1-4 NB = 1798.2039 1-4 EEL = 24396.2363 VDWAALS = 52401.7272 EELEC = -485032.0685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2681E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 348030.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318025.9448 EKtot = 77992.4786 EPtot = -396018.4235 BOND = 1395.4503 ANGLE = 3733.3427 DIHED = 5390.8810 1-4 NB = 1794.8293 1-4 EEL = 24392.7732 VDWAALS = 52479.4128 EELEC = -485205.1127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1444E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 348031.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318027.3831 EKtot = 78412.7925 EPtot = -396440.1755 BOND = 1383.8607 ANGLE = 3681.9273 DIHED = 5361.2936 1-4 NB = 1785.8355 1-4 EEL = 24342.3001 VDWAALS = 52522.6793 EELEC = -485518.0721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5858E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 348032.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318028.1687 EKtot = 78285.6473 EPtot = -396313.8159 BOND = 1375.9296 ANGLE = 3715.2550 DIHED = 5384.4921 1-4 NB = 1800.7136 1-4 EEL = 24359.9641 VDWAALS = 52722.8029 EELEC = -485672.9732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8562E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 348033.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318028.1688 EKtot = 78412.1534 EPtot = -396440.3222 BOND = 1394.0077 ANGLE = 3680.6986 DIHED = 5421.5831 1-4 NB = 1767.9545 1-4 EEL = 24392.1367 VDWAALS = 52589.7127 EELEC = -485686.4156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 348034.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318027.1866 EKtot = 78125.2236 EPtot = -396152.4102 BOND = 1375.2910 ANGLE = 3705.8390 DIHED = 5405.5418 1-4 NB = 1775.6604 1-4 EEL = 24284.7151 VDWAALS = 52400.5739 EELEC = -485100.0315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3765E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 348035.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318028.1948 EKtot = 78345.5147 EPtot = -396373.7096 BOND = 1453.4066 ANGLE = 3781.0138 DIHED = 5361.0399 1-4 NB = 1750.8626 1-4 EEL = 24246.0478 VDWAALS = 52739.8822 EELEC = -485705.9623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 348036.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318026.9811 EKtot = 78125.5839 EPtot = -396152.5650 BOND = 1431.0498 ANGLE = 3714.3298 DIHED = 5390.2257 1-4 NB = 1809.1919 1-4 EEL = 24366.9691 VDWAALS = 52268.8676 EELEC = -485133.1990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7431E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 348037.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318027.9316 EKtot = 78381.0381 EPtot = -396408.9696 BOND = 1439.1401 ANGLE = 3699.9961 DIHED = 5397.7962 1-4 NB = 1785.9746 1-4 EEL = 24337.0505 VDWAALS = 51985.0805 EELEC = -485054.0076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4107E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 348038.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318028.0822 EKtot = 78169.9832 EPtot = -396198.0654 BOND = 1373.2601 ANGLE = 3706.4861 DIHED = 5380.3253 1-4 NB = 1808.1079 1-4 EEL = 24401.2908 VDWAALS = 51785.2509 EELEC = -484652.7865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5516E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 348039.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318027.8877 EKtot = 78249.9833 EPtot = -396277.8709 BOND = 1363.0568 ANGLE = 3669.0268 DIHED = 5395.9913 1-4 NB = 1785.3261 1-4 EEL = 24355.2205 VDWAALS = 52108.5298 EELEC = -484955.0223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7771E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 348040.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318027.7039 EKtot = 78266.2570 EPtot = -396293.9609 BOND = 1465.1296 ANGLE = 3652.4045 DIHED = 5411.1883 1-4 NB = 1779.5842 1-4 EEL = 24288.8025 VDWAALS = 52092.3252 EELEC = -484983.3952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8362E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 348041.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318025.9647 EKtot = 78103.9500 EPtot = -396129.9148 BOND = 1403.3427 ANGLE = 3726.8803 DIHED = 5417.2824 1-4 NB = 1760.6513 1-4 EEL = 24345.4991 VDWAALS = 52489.4695 EELEC = -485273.0401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8739E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 348042.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318029.1772 EKtot = 78063.5529 EPtot = -396092.7301 BOND = 1435.0309 ANGLE = 3645.8738 DIHED = 5416.0956 1-4 NB = 1786.9973 1-4 EEL = 24370.3692 VDWAALS = 52672.7004 EELEC = -485419.7974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 348043.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318026.0589 EKtot = 78156.5954 EPtot = -396182.6543 BOND = 1387.0276 ANGLE = 3767.9792 DIHED = 5418.5415 1-4 NB = 1790.5155 1-4 EEL = 24352.4229 VDWAALS = 52790.1043 EELEC = -485689.2453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1785E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 348044.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318026.3443 EKtot = 77938.5946 EPtot = -395964.9388 BOND = 1392.7027 ANGLE = 3762.2463 DIHED = 5429.2186 1-4 NB = 1775.5804 1-4 EEL = 24359.5413 VDWAALS = 52318.3902 EELEC = -485002.6182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6331E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 348045.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -318026.9426 EKtot = 77775.0320 EPtot = -395801.9746 BOND = 1393.6817 ANGLE = 3724.9105 DIHED = 5398.0871 1-4 NB = 1791.4126 1-4 EEL = 24386.7676 VDWAALS = 52359.6036 EELEC = -484856.4377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 348046.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318028.4975 EKtot = 77898.3571 EPtot = -395926.8547 BOND = 1425.1026 ANGLE = 3721.3916 DIHED = 5415.5807 1-4 NB = 1797.6938 1-4 EEL = 24336.6056 VDWAALS = 52337.0756 EELEC = -484960.3046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 348047.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -318028.6752 EKtot = 78508.5535 EPtot = -396537.2287 BOND = 1392.7764 ANGLE = 3751.0041 DIHED = 5374.4317 1-4 NB = 1763.7227 1-4 EEL = 24334.0372 VDWAALS = 52486.0673 EELEC = -485639.2681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7853E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 348048.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318027.1280 EKtot = 78026.2316 EPtot = -396053.3596 BOND = 1429.3090 ANGLE = 3663.7793 DIHED = 5382.2719 1-4 NB = 1803.0578 1-4 EEL = 24391.3526 VDWAALS = 52652.7704 EELEC = -485375.9006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9646E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 348049.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318029.1147 EKtot = 78106.1454 EPtot = -396135.2600 BOND = 1418.5331 ANGLE = 3662.2031 DIHED = 5383.9190 1-4 NB = 1749.7416 1-4 EEL = 24386.3574 VDWAALS = 52023.4394 EELEC = -484759.4535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9292E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 348050.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318027.6097 EKtot = 77948.7267 EPtot = -395976.3364 BOND = 1429.3243 ANGLE = 3675.3248 DIHED = 5374.5086 1-4 NB = 1805.2583 1-4 EEL = 24406.6075 VDWAALS = 52287.0561 EELEC = -484954.4160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5421E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 348051.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318028.5001 EKtot = 78197.7608 EPtot = -396226.2610 BOND = 1394.6791 ANGLE = 3614.4884 DIHED = 5391.2725 1-4 NB = 1786.9495 1-4 EEL = 24336.7236 VDWAALS = 52077.1650 EELEC = -484827.5392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 348052.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318027.3416 EKtot = 78141.2375 EPtot = -396168.5792 BOND = 1377.7762 ANGLE = 3729.5035 DIHED = 5399.4327 1-4 NB = 1774.3105 1-4 EEL = 24300.2119 VDWAALS = 52659.2982 EELEC = -485409.1123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9449E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 348053.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318026.6216 EKtot = 78012.2832 EPtot = -396038.9048 BOND = 1340.2229 ANGLE = 3695.0481 DIHED = 5391.8086 1-4 NB = 1808.0168 1-4 EEL = 24354.0085 VDWAALS = 52488.5186 EELEC = -485116.5283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4562E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 348054.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318026.2897 EKtot = 77959.4198 EPtot = -395985.7095 BOND = 1346.3473 ANGLE = 3809.4076 DIHED = 5366.9059 1-4 NB = 1808.1973 1-4 EEL = 24388.4842 VDWAALS = 52159.1919 EELEC = -484864.2438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8582E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 348055.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318026.8215 EKtot = 78143.9893 EPtot = -396170.8108 BOND = 1398.6560 ANGLE = 3697.9407 DIHED = 5402.3984 1-4 NB = 1792.0947 1-4 EEL = 24356.0988 VDWAALS = 52026.9604 EELEC = -484844.9599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3102E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 348056.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318027.4682 EKtot = 78119.9960 EPtot = -396147.4642 BOND = 1341.3274 ANGLE = 3679.6126 DIHED = 5409.8742 1-4 NB = 1800.8967 1-4 EEL = 24286.5602 VDWAALS = 51706.3548 EELEC = -484372.0900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7636E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 348057.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318027.3882 EKtot = 78006.2267 EPtot = -396033.6150 BOND = 1375.4091 ANGLE = 3631.7517 DIHED = 5427.7109 1-4 NB = 1780.5327 1-4 EEL = 24382.1380 VDWAALS = 52374.0517 EELEC = -485005.2090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1291E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 348058.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318025.4083 EKtot = 77818.2679 EPtot = -395843.6762 BOND = 1406.9600 ANGLE = 3678.0314 DIHED = 5418.2311 1-4 NB = 1788.4859 1-4 EEL = 24342.5340 VDWAALS = 52163.6080 EELEC = -484641.5266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3882E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 348059.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318026.9801 EKtot = 78182.1181 EPtot = -396209.0983 BOND = 1383.1688 ANGLE = 3683.7633 DIHED = 5358.2060 1-4 NB = 1784.2855 1-4 EEL = 24399.3333 VDWAALS = 52281.4367 EELEC = -485099.2919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4205E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 348060.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318026.8873 EKtot = 78222.6823 EPtot = -396249.5697 BOND = 1408.3941 ANGLE = 3735.4968 DIHED = 5379.7342 1-4 NB = 1784.2878 1-4 EEL = 24334.0596 VDWAALS = 52446.0540 EELEC = -485337.5963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 348061.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318028.3962 EKtot = 78119.2447 EPtot = -396147.6409 BOND = 1381.9926 ANGLE = 3603.9779 DIHED = 5442.6939 1-4 NB = 1799.5571 1-4 EEL = 24348.4440 VDWAALS = 52424.1253 EELEC = -485148.4317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 348062.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318028.3856 EKtot = 78204.4450 EPtot = -396232.8306 BOND = 1361.7486 ANGLE = 3693.5078 DIHED = 5400.0472 1-4 NB = 1797.6789 1-4 EEL = 24312.4469 VDWAALS = 51875.9619 EELEC = -484674.2219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 348063.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318027.9042 EKtot = 77987.1736 EPtot = -396015.0778 BOND = 1310.2390 ANGLE = 3655.9265 DIHED = 5372.9458 1-4 NB = 1810.2312 1-4 EEL = 24403.4325 VDWAALS = 52402.6421 EELEC = -484970.4949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 348064.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318026.8357 EKtot = 78157.3451 EPtot = -396184.1808 BOND = 1365.6182 ANGLE = 3726.1232 DIHED = 5386.3552 1-4 NB = 1772.8354 1-4 EEL = 24343.2570 VDWAALS = 52461.7592 EELEC = -485240.1292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3202E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 348065.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318027.6189 EKtot = 78262.8109 EPtot = -396290.4298 BOND = 1391.9951 ANGLE = 3695.3325 DIHED = 5350.4162 1-4 NB = 1758.6299 1-4 EEL = 24342.0039 VDWAALS = 52652.4098 EELEC = -485481.2171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1277E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 348066.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318026.1469 EKtot = 78394.8630 EPtot = -396421.0099 BOND = 1377.9875 ANGLE = 3712.7409 DIHED = 5386.7423 1-4 NB = 1785.9314 1-4 EEL = 24343.7481 VDWAALS = 52387.5485 EELEC = -485415.7087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 348067.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318026.9214 EKtot = 77963.2242 EPtot = -395990.1456 BOND = 1433.3814 ANGLE = 3661.6809 DIHED = 5390.3031 1-4 NB = 1802.9287 1-4 EEL = 24311.3219 VDWAALS = 51963.2627 EELEC = -484553.0244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8504E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 348068.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318027.9512 EKtot = 78235.3729 EPtot = -396263.3241 BOND = 1443.6035 ANGLE = 3682.4860 DIHED = 5378.4345 1-4 NB = 1776.5362 1-4 EEL = 24349.4618 VDWAALS = 52703.1672 EELEC = -485597.0133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 348069.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318028.8993 EKtot = 78266.3189 EPtot = -396295.2181 BOND = 1443.0719 ANGLE = 3691.1213 DIHED = 5402.9017 1-4 NB = 1776.9747 1-4 EEL = 24353.2451 VDWAALS = 52722.1120 EELEC = -485684.6448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8992E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 348070.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318028.4275 EKtot = 78086.8615 EPtot = -396115.2890 BOND = 1414.3147 ANGLE = 3693.2137 DIHED = 5367.0810 1-4 NB = 1794.6375 1-4 EEL = 24330.5520 VDWAALS = 52904.7917 EELEC = -485619.8796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8144E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 348071.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318026.9473 EKtot = 77881.6508 EPtot = -395908.5981 BOND = 1426.6238 ANGLE = 3733.7045 DIHED = 5434.6232 1-4 NB = 1792.7616 1-4 EEL = 24364.7158 VDWAALS = 52241.2938 EELEC = -484902.3208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 348072.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318026.7070 EKtot = 78076.6859 EPtot = -396103.3929 BOND = 1384.9403 ANGLE = 3775.0815 DIHED = 5389.8261 1-4 NB = 1802.2401 1-4 EEL = 24376.8910 VDWAALS = 52389.3580 EELEC = -485221.7300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9619E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 348073.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318028.0396 EKtot = 77908.9608 EPtot = -395937.0004 BOND = 1402.8536 ANGLE = 3758.9749 DIHED = 5396.4626 1-4 NB = 1785.1429 1-4 EEL = 24343.9871 VDWAALS = 52604.1160 EELEC = -485228.5375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 348074.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318029.6234 EKtot = 78149.0780 EPtot = -396178.7014 BOND = 1335.7004 ANGLE = 3616.7396 DIHED = 5428.5816 1-4 NB = 1790.5478 1-4 EEL = 24413.1709 VDWAALS = 52328.2020 EELEC = -485091.6437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 348075.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318028.6376 EKtot = 78405.7741 EPtot = -396434.4117 BOND = 1416.4647 ANGLE = 3776.0534 DIHED = 5404.4383 1-4 NB = 1771.1291 1-4 EEL = 24357.3663 VDWAALS = 53161.6639 EELEC = -486321.5273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6013E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 348076.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318029.3099 EKtot = 78156.0287 EPtot = -396185.3386 BOND = 1419.6679 ANGLE = 3672.8480 DIHED = 5393.1392 1-4 NB = 1803.9862 1-4 EEL = 24400.3387 VDWAALS = 52567.2354 EELEC = -485442.5539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 348077.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318028.3005 EKtot = 78297.3551 EPtot = -396325.6556 BOND = 1409.9994 ANGLE = 3742.9355 DIHED = 5344.4607 1-4 NB = 1822.3096 1-4 EEL = 24334.9214 VDWAALS = 52228.7910 EELEC = -485209.0733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7125E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 348078.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318028.4467 EKtot = 78404.3030 EPtot = -396432.7497 BOND = 1380.6920 ANGLE = 3764.3768 DIHED = 5392.9556 1-4 NB = 1762.2541 1-4 EEL = 24353.0552 VDWAALS = 52609.9615 EELEC = -485696.0449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 348079.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -318028.7923 EKtot = 78573.2796 EPtot = -396602.0719 BOND = 1374.0890 ANGLE = 3651.7792 DIHED = 5406.4968 1-4 NB = 1773.0831 1-4 EEL = 24368.4976 VDWAALS = 52193.0579 EELEC = -485369.0756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 348080.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318028.7278 EKtot = 78259.2195 EPtot = -396287.9473 BOND = 1417.2150 ANGLE = 3683.0733 DIHED = 5410.0547 1-4 NB = 1798.0800 1-4 EEL = 24356.4704 VDWAALS = 51834.5281 EELEC = -484787.3687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3751E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 348081.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318027.1069 EKtot = 77823.9970 EPtot = -395851.1040 BOND = 1362.7124 ANGLE = 3727.5292 DIHED = 5449.3649 1-4 NB = 1806.0234 1-4 EEL = 24284.3434 VDWAALS = 52163.4738 EELEC = -484644.5511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3251E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 348082.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318026.7841 EKtot = 78149.0726 EPtot = -396175.8566 BOND = 1385.5272 ANGLE = 3745.4371 DIHED = 5425.9473 1-4 NB = 1765.2257 1-4 EEL = 24362.2165 VDWAALS = 53204.4120 EELEC = -486064.6224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5118E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 348083.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318027.2031 EKtot = 78309.1845 EPtot = -396336.3877 BOND = 1411.6716 ANGLE = 3718.7398 DIHED = 5425.0167 1-4 NB = 1802.7630 1-4 EEL = 24348.5542 VDWAALS = 52570.8489 EELEC = -485613.9819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 348084.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318027.5913 EKtot = 78071.7834 EPtot = -396099.3747 BOND = 1427.1818 ANGLE = 3673.5966 DIHED = 5410.6695 1-4 NB = 1770.5094 1-4 EEL = 24286.0861 VDWAALS = 52443.2288 EELEC = -485110.6469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8695E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 348085.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318027.5486 EKtot = 78231.3744 EPtot = -396258.9230 BOND = 1404.4059 ANGLE = 3777.0188 DIHED = 5411.9672 1-4 NB = 1762.1277 1-4 EEL = 24338.1456 VDWAALS = 52459.9661 EELEC = -485412.5544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 348086.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318027.9223 EKtot = 78000.2848 EPtot = -396028.2071 BOND = 1358.9289 ANGLE = 3747.5310 DIHED = 5409.1974 1-4 NB = 1793.8640 1-4 EEL = 24352.5977 VDWAALS = 52883.3894 EELEC = -485573.7153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8063E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 348087.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318025.3379 EKtot = 77888.6810 EPtot = -395914.0189 BOND = 1399.1948 ANGLE = 3732.1118 DIHED = 5401.8699 1-4 NB = 1800.4148 1-4 EEL = 24322.5588 VDWAALS = 52740.8454 EELEC = -485311.0144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7477E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 348088.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318028.3611 EKtot = 78352.3776 EPtot = -396380.7386 BOND = 1346.9450 ANGLE = 3745.5423 DIHED = 5400.4100 1-4 NB = 1793.4222 1-4 EEL = 24289.8161 VDWAALS = 52417.6668 EELEC = -485374.5411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6367E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 348089.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318027.9408 EKtot = 78110.1146 EPtot = -396138.0553 BOND = 1318.9005 ANGLE = 3727.2450 DIHED = 5386.1309 1-4 NB = 1816.6617 1-4 EEL = 24394.8311 VDWAALS = 52314.4027 EELEC = -485096.2273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6453E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 348090.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318026.5780 EKtot = 78177.0383 EPtot = -396203.6163 BOND = 1345.4325 ANGLE = 3737.1154 DIHED = 5416.9911 1-4 NB = 1790.6536 1-4 EEL = 24339.7521 VDWAALS = 51996.4915 EELEC = -484830.0525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2687E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 348091.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318027.9120 EKtot = 78440.4128 EPtot = -396468.3248 BOND = 1421.5924 ANGLE = 3706.5111 DIHED = 5384.2919 1-4 NB = 1769.7589 1-4 EEL = 24269.5327 VDWAALS = 52888.8076 EELEC = -485908.8194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9339E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 348092.000 TEMP(K) = 299.90 PRESS = 0.0 Etot = -318027.4927 EKtot = 77673.4205 EPtot = -395700.9132 BOND = 1367.0676 ANGLE = 3743.8361 DIHED = 5420.5531 1-4 NB = 1805.0776 1-4 EEL = 24377.5286 VDWAALS = 52119.8560 EELEC = -484534.8321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2617E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 348093.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -318028.4931 EKtot = 78443.6689 EPtot = -396472.1621 BOND = 1382.8835 ANGLE = 3688.8834 DIHED = 5367.9691 1-4 NB = 1780.2373 1-4 EEL = 24266.2761 VDWAALS = 52776.0488 EELEC = -485734.4603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3308E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 348094.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318028.0522 EKtot = 78189.7120 EPtot = -396217.7643 BOND = 1327.3387 ANGLE = 3712.2565 DIHED = 5386.6836 1-4 NB = 1783.9054 1-4 EEL = 24343.0983 VDWAALS = 52197.1498 EELEC = -484968.1967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8459E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 348095.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318028.5545 EKtot = 78339.8947 EPtot = -396368.4493 BOND = 1345.7769 ANGLE = 3724.8736 DIHED = 5410.6048 1-4 NB = 1772.8947 1-4 EEL = 24306.7144 VDWAALS = 52928.6001 EELEC = -485857.9137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 348096.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318028.3726 EKtot = 78023.1553 EPtot = -396051.5279 BOND = 1302.4961 ANGLE = 3699.0607 DIHED = 5421.3196 1-4 NB = 1797.9078 1-4 EEL = 24309.8381 VDWAALS = 52803.1068 EELEC = -485385.2570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 348097.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318025.6879 EKtot = 78148.4479 EPtot = -396174.1358 BOND = 1356.4040 ANGLE = 3713.8097 DIHED = 5374.5095 1-4 NB = 1814.5753 1-4 EEL = 24347.2475 VDWAALS = 52788.9790 EELEC = -485569.6608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 348098.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318029.4270 EKtot = 78417.0626 EPtot = -396446.4896 BOND = 1362.8501 ANGLE = 3775.3090 DIHED = 5375.6213 1-4 NB = 1800.1684 1-4 EEL = 24292.7210 VDWAALS = 52125.2409 EELEC = -485178.4001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 348099.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318028.5378 EKtot = 77875.1924 EPtot = -395903.7302 BOND = 1403.5772 ANGLE = 3704.1488 DIHED = 5379.9389 1-4 NB = 1807.1929 1-4 EEL = 24312.2207 VDWAALS = 52719.1385 EELEC = -485229.9472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 348100.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318027.9807 EKtot = 78022.4705 EPtot = -396050.4513 BOND = 1372.2675 ANGLE = 3704.1749 DIHED = 5402.8901 1-4 NB = 1777.8794 1-4 EEL = 24389.2483 VDWAALS = 51869.8273 EELEC = -484566.7388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7635E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 348101.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318028.6735 EKtot = 77913.7544 EPtot = -395942.4278 BOND = 1353.8012 ANGLE = 3693.1071 DIHED = 5425.4540 1-4 NB = 1789.8433 1-4 EEL = 24308.6112 VDWAALS = 53069.8741 EELEC = -485583.1188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9795E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 348102.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318027.7780 EKtot = 78346.5148 EPtot = -396374.2928 BOND = 1365.0664 ANGLE = 3635.6798 DIHED = 5349.0548 1-4 NB = 1787.9145 1-4 EEL = 24319.0857 VDWAALS = 52487.7934 EELEC = -485318.8873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 348103.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318025.5376 EKtot = 78161.2410 EPtot = -396186.7786 BOND = 1413.8486 ANGLE = 3693.7426 DIHED = 5406.8368 1-4 NB = 1792.9544 1-4 EEL = 24280.8023 VDWAALS = 52440.7423 EELEC = -485215.7055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 348104.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318027.9951 EKtot = 78170.3928 EPtot = -396198.3879 BOND = 1389.5619 ANGLE = 3620.0294 DIHED = 5421.2003 1-4 NB = 1775.0223 1-4 EEL = 24252.5497 VDWAALS = 52092.1251 EELEC = -484748.8766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9250E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 348105.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318026.4572 EKtot = 78015.3223 EPtot = -396041.7795 BOND = 1390.9598 ANGLE = 3707.3993 DIHED = 5401.5498 1-4 NB = 1786.1893 1-4 EEL = 24326.2227 VDWAALS = 52471.9180 EELEC = -485126.0184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6823E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 348106.000 TEMP(K) = 299.88 PRESS = 0.0 Etot = -318026.6867 EKtot = 77667.0933 EPtot = -395693.7800 BOND = 1356.5019 ANGLE = 3693.3545 DIHED = 5412.1192 1-4 NB = 1806.6453 1-4 EEL = 24365.5607 VDWAALS = 52212.8264 EELEC = -484540.7880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5861E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 348107.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318026.1782 EKtot = 77993.3602 EPtot = -396019.5384 BOND = 1390.3980 ANGLE = 3726.2942 DIHED = 5405.6655 1-4 NB = 1799.6830 1-4 EEL = 24342.3759 VDWAALS = 52715.5212 EELEC = -485399.4763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5498E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 348108.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318027.5331 EKtot = 78159.8737 EPtot = -396187.4068 BOND = 1375.6360 ANGLE = 3675.8168 DIHED = 5394.7561 1-4 NB = 1811.1735 1-4 EEL = 24349.9865 VDWAALS = 52235.8847 EELEC = -485030.6604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9814E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 348109.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318027.1036 EKtot = 78369.8916 EPtot = -396396.9952 BOND = 1371.1241 ANGLE = 3702.3392 DIHED = 5379.0720 1-4 NB = 1772.3243 1-4 EEL = 24338.0572 VDWAALS = 52860.1639 EELEC = -485820.0758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5113E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 348110.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318028.4403 EKtot = 78268.6382 EPtot = -396297.0785 BOND = 1385.1002 ANGLE = 3714.4721 DIHED = 5393.9312 1-4 NB = 1817.5039 1-4 EEL = 24365.5206 VDWAALS = 52486.8012 EELEC = -485460.4077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 348111.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318027.8021 EKtot = 78294.3648 EPtot = -396322.1669 BOND = 1438.7500 ANGLE = 3700.7210 DIHED = 5404.8409 1-4 NB = 1774.4955 1-4 EEL = 24285.5077 VDWAALS = 52369.7211 EELEC = -485296.2031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 348112.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318026.2848 EKtot = 78253.7514 EPtot = -396280.0362 BOND = 1434.6839 ANGLE = 3759.9433 DIHED = 5416.3507 1-4 NB = 1774.4993 1-4 EEL = 24323.3443 VDWAALS = 52114.4652 EELEC = -485103.3228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3660E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 348113.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318028.8606 EKtot = 78045.9503 EPtot = -396074.8109 BOND = 1365.8005 ANGLE = 3644.1481 DIHED = 5407.9100 1-4 NB = 1811.2961 1-4 EEL = 24432.0984 VDWAALS = 52213.4585 EELEC = -484949.5224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 348114.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318026.9294 EKtot = 78395.0381 EPtot = -396421.9675 BOND = 1404.6823 ANGLE = 3747.6703 DIHED = 5402.5853 1-4 NB = 1802.7858 1-4 EEL = 24402.4021 VDWAALS = 52510.7291 EELEC = -485692.8224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7977E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 348115.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318026.1296 EKtot = 78000.8176 EPtot = -396026.9472 BOND = 1395.7616 ANGLE = 3684.8824 DIHED = 5386.4826 1-4 NB = 1785.6803 1-4 EEL = 24363.5789 VDWAALS = 52953.0179 EELEC = -485596.3509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 348116.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318027.6788 EKtot = 78200.4016 EPtot = -396228.0804 BOND = 1425.7523 ANGLE = 3710.9628 DIHED = 5389.3974 1-4 NB = 1785.0870 1-4 EEL = 24330.9478 VDWAALS = 52497.6632 EELEC = -485367.8909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 348117.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318028.6612 EKtot = 78122.2896 EPtot = -396150.9508 BOND = 1366.2127 ANGLE = 3696.8500 DIHED = 5391.0017 1-4 NB = 1807.7630 1-4 EEL = 24344.6371 VDWAALS = 52526.2030 EELEC = -485283.6184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9008E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 348118.000 TEMP(K) = 300.10 PRESS = 0.0 Etot = -318027.2739 EKtot = 77724.2613 EPtot = -395751.5352 BOND = 1405.4059 ANGLE = 3641.4136 DIHED = 5375.5563 1-4 NB = 1810.3710 1-4 EEL = 24359.2174 VDWAALS = 51821.9295 EELEC = -484165.4289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4301E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 348119.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -318026.3710 EKtot = 77776.5954 EPtot = -395802.9664 BOND = 1438.3872 ANGLE = 3681.6746 DIHED = 5398.2006 1-4 NB = 1768.8298 1-4 EEL = 24311.8667 VDWAALS = 51819.3978 EELEC = -484221.3230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5229E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 348120.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318028.0010 EKtot = 77799.5690 EPtot = -395827.5700 BOND = 1399.5944 ANGLE = 3688.0523 DIHED = 5438.4563 1-4 NB = 1815.2066 1-4 EEL = 24384.6655 VDWAALS = 52088.2852 EELEC = -484641.8303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2077E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 348121.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318027.1525 EKtot = 78283.2099 EPtot = -396310.3624 BOND = 1438.9669 ANGLE = 3688.3955 DIHED = 5383.5608 1-4 NB = 1808.1230 1-4 EEL = 24386.2565 VDWAALS = 51881.7960 EELEC = -484897.4612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 348122.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318028.6629 EKtot = 78060.3611 EPtot = -396089.0240 BOND = 1421.0536 ANGLE = 3719.3949 DIHED = 5388.1172 1-4 NB = 1799.8483 1-4 EEL = 24340.9620 VDWAALS = 52014.2064 EELEC = -484772.6065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 348123.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318028.5690 EKtot = 77834.8785 EPtot = -395863.4475 BOND = 1406.7080 ANGLE = 3655.2683 DIHED = 5412.6732 1-4 NB = 1791.9857 1-4 EEL = 24404.3837 VDWAALS = 52885.3671 EELEC = -485419.8336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4445E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 348124.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318029.2453 EKtot = 78066.5556 EPtot = -396095.8008 BOND = 1380.0894 ANGLE = 3649.8294 DIHED = 5388.9907 1-4 NB = 1806.2545 1-4 EEL = 24319.8585 VDWAALS = 52310.1972 EELEC = -484951.0206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5774E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 348125.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318027.8373 EKtot = 78260.6092 EPtot = -396288.4465 BOND = 1387.9572 ANGLE = 3717.4423 DIHED = 5365.1859 1-4 NB = 1796.8078 1-4 EEL = 24329.4290 VDWAALS = 52794.7367 EELEC = -485680.0055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9685E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 348126.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318028.5420 EKtot = 78066.3280 EPtot = -396094.8700 BOND = 1407.3771 ANGLE = 3697.8362 DIHED = 5426.8045 1-4 NB = 1793.7223 1-4 EEL = 24389.0854 VDWAALS = 52793.2420 EELEC = -485602.9374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9067E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 348127.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318027.6654 EKtot = 78339.3493 EPtot = -396367.0147 BOND = 1390.6810 ANGLE = 3627.8036 DIHED = 5378.4584 1-4 NB = 1781.3825 1-4 EEL = 24363.6312 VDWAALS = 52602.9832 EELEC = -485511.9545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4521E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 348128.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318027.7158 EKtot = 78346.5347 EPtot = -396374.2505 BOND = 1437.0007 ANGLE = 3639.3608 DIHED = 5378.6672 1-4 NB = 1796.7506 1-4 EEL = 24348.7531 VDWAALS = 53028.8270 EELEC = -486003.6098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7752E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 348129.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318027.0678 EKtot = 78377.2344 EPtot = -396404.3021 BOND = 1399.8174 ANGLE = 3720.4656 DIHED = 5361.3071 1-4 NB = 1824.3816 1-4 EEL = 24322.2394 VDWAALS = 52263.0370 EELEC = -485295.5502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6387E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 348130.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318027.4765 EKtot = 78025.0629 EPtot = -396052.5394 BOND = 1438.7068 ANGLE = 3782.6898 DIHED = 5407.8643 1-4 NB = 1789.5494 1-4 EEL = 24295.0820 VDWAALS = 52578.5589 EELEC = -485344.9906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7396E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 348131.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318025.9407 EKtot = 78085.5938 EPtot = -396111.5345 BOND = 1447.5296 ANGLE = 3725.9868 DIHED = 5393.0691 1-4 NB = 1770.8716 1-4 EEL = 24334.1802 VDWAALS = 52333.8669 EELEC = -485117.0387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5706E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 348132.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318027.6205 EKtot = 78348.5839 EPtot = -396376.2045 BOND = 1351.1202 ANGLE = 3665.6394 DIHED = 5423.3602 1-4 NB = 1767.0502 1-4 EEL = 24359.1293 VDWAALS = 52814.8625 EELEC = -485757.3662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8032E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 348133.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318026.5869 EKtot = 77927.3783 EPtot = -395953.9652 BOND = 1390.3452 ANGLE = 3733.1051 DIHED = 5364.6005 1-4 NB = 1802.4874 1-4 EEL = 24370.9384 VDWAALS = 52223.8436 EELEC = -484839.2855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2111E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 348134.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318027.6244 EKtot = 78080.0156 EPtot = -396107.6401 BOND = 1414.2369 ANGLE = 3765.9188 DIHED = 5391.3039 1-4 NB = 1819.2179 1-4 EEL = 24367.0708 VDWAALS = 52040.6941 EELEC = -484906.0825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2959E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 348135.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318027.3742 EKtot = 78280.6660 EPtot = -396308.0402 BOND = 1344.3257 ANGLE = 3726.0338 DIHED = 5425.4492 1-4 NB = 1823.4794 1-4 EEL = 24402.0253 VDWAALS = 52764.8083 EELEC = -485794.1618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 348136.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318026.9839 EKtot = 78259.0568 EPtot = -396286.0407 BOND = 1398.3706 ANGLE = 3696.1019 DIHED = 5388.3981 1-4 NB = 1806.7832 1-4 EEL = 24359.6217 VDWAALS = 52674.8645 EELEC = -485610.1807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 348137.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318026.8054 EKtot = 78096.1509 EPtot = -396122.9563 BOND = 1386.1933 ANGLE = 3727.5845 DIHED = 5442.4869 1-4 NB = 1783.2133 1-4 EEL = 24372.7186 VDWAALS = 53181.8418 EELEC = -486016.9947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3640E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 348138.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318025.2561 EKtot = 78047.8485 EPtot = -396073.1047 BOND = 1372.5458 ANGLE = 3702.7408 DIHED = 5430.7341 1-4 NB = 1803.2098 1-4 EEL = 24338.9629 VDWAALS = 52363.8787 EELEC = -485085.1767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 348139.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318028.1759 EKtot = 78126.5492 EPtot = -396154.7251 BOND = 1366.5333 ANGLE = 3640.6889 DIHED = 5425.1026 1-4 NB = 1807.3299 1-4 EEL = 24334.1880 VDWAALS = 52707.8896 EELEC = -485436.4573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7585E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 348140.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318026.4108 EKtot = 78337.9824 EPtot = -396364.3933 BOND = 1377.8306 ANGLE = 3715.0618 DIHED = 5445.8491 1-4 NB = 1779.3658 1-4 EEL = 24316.2935 VDWAALS = 52467.8758 EELEC = -485466.6697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 348141.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318027.4698 EKtot = 78255.1429 EPtot = -396282.6127 BOND = 1418.4154 ANGLE = 3685.4606 DIHED = 5450.9588 1-4 NB = 1760.8191 1-4 EEL = 24370.0844 VDWAALS = 52528.4468 EELEC = -485496.7979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5034E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 348142.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318029.0622 EKtot = 78320.7303 EPtot = -396349.7925 BOND = 1343.1308 ANGLE = 3671.2669 DIHED = 5428.2970 1-4 NB = 1793.2807 1-4 EEL = 24433.1614 VDWAALS = 52236.8721 EELEC = -485255.8014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1361E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 348143.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318027.1746 EKtot = 78255.9981 EPtot = -396283.1727 BOND = 1399.4989 ANGLE = 3689.4764 DIHED = 5435.3899 1-4 NB = 1765.5258 1-4 EEL = 24334.8887 VDWAALS = 52357.4218 EELEC = -485265.3742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5751E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 348144.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318026.2970 EKtot = 78271.1634 EPtot = -396297.4604 BOND = 1388.2448 ANGLE = 3701.0170 DIHED = 5354.2322 1-4 NB = 1787.8980 1-4 EEL = 24335.6042 VDWAALS = 51845.5287 EELEC = -484709.9852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3219E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 348145.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318026.7072 EKtot = 78159.2062 EPtot = -396185.9134 BOND = 1390.8131 ANGLE = 3720.2988 DIHED = 5436.6218 1-4 NB = 1806.3099 1-4 EEL = 24412.3984 VDWAALS = 52083.9927 EELEC = -485036.3482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 348146.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318026.8002 EKtot = 77832.2007 EPtot = -395859.0009 BOND = 1395.2681 ANGLE = 3783.0349 DIHED = 5424.3796 1-4 NB = 1815.9513 1-4 EEL = 24353.8641 VDWAALS = 52838.2595 EELEC = -485469.7582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7976E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 348147.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318027.1426 EKtot = 78240.3331 EPtot = -396267.4758 BOND = 1401.3692 ANGLE = 3719.6640 DIHED = 5419.2439 1-4 NB = 1809.2149 1-4 EEL = 24433.2178 VDWAALS = 52773.6040 EELEC = -485823.7897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8796E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 348148.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318028.2461 EKtot = 77961.2776 EPtot = -395989.5236 BOND = 1355.4509 ANGLE = 3708.3726 DIHED = 5414.1495 1-4 NB = 1799.5778 1-4 EEL = 24366.0779 VDWAALS = 52298.9636 EELEC = -484932.1159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5005E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 348149.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318026.3354 EKtot = 77986.8565 EPtot = -396013.1919 BOND = 1407.3645 ANGLE = 3687.2628 DIHED = 5431.2691 1-4 NB = 1763.6637 1-4 EEL = 24329.0698 VDWAALS = 52332.2285 EELEC = -484964.0502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 348150.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318028.6919 EKtot = 78174.4405 EPtot = -396203.1324 BOND = 1398.2303 ANGLE = 3733.3772 DIHED = 5398.1433 1-4 NB = 1801.3007 1-4 EEL = 24342.2578 VDWAALS = 52560.5482 EELEC = -485436.9899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6646E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 348151.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318029.1284 EKtot = 78238.4771 EPtot = -396267.6056 BOND = 1380.9518 ANGLE = 3743.7154 DIHED = 5387.9778 1-4 NB = 1809.1678 1-4 EEL = 24430.0916 VDWAALS = 52345.6031 EELEC = -485365.1131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9094E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 348152.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318028.8752 EKtot = 78068.7969 EPtot = -396097.6721 BOND = 1422.2937 ANGLE = 3667.3336 DIHED = 5407.6346 1-4 NB = 1774.6614 1-4 EEL = 24293.9093 VDWAALS = 52600.2896 EELEC = -485263.7944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6360E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 348153.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -318027.6383 EKtot = 78550.3386 EPtot = -396577.9769 BOND = 1380.4323 ANGLE = 3714.7570 DIHED = 5343.1723 1-4 NB = 1771.2815 1-4 EEL = 24322.0088 VDWAALS = 52367.9067 EELEC = -485477.5355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8594E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 348154.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318026.9526 EKtot = 78304.0294 EPtot = -396330.9820 BOND = 1346.4174 ANGLE = 3758.8492 DIHED = 5413.4776 1-4 NB = 1807.2431 1-4 EEL = 24347.1786 VDWAALS = 52883.1807 EELEC = -485887.3286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2089E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 348155.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318026.3644 EKtot = 78282.8255 EPtot = -396309.1899 BOND = 1461.2402 ANGLE = 3722.3514 DIHED = 5378.3943 1-4 NB = 1760.0652 1-4 EEL = 24321.2844 VDWAALS = 52335.5214 EELEC = -485288.0469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5582E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 348156.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318028.1992 EKtot = 78202.9222 EPtot = -396231.1214 BOND = 1339.0421 ANGLE = 3728.9143 DIHED = 5399.1996 1-4 NB = 1785.3660 1-4 EEL = 24382.2186 VDWAALS = 52300.5855 EELEC = -485166.4475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6625E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 348157.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318028.2494 EKtot = 78323.5528 EPtot = -396351.8021 BOND = 1332.9381 ANGLE = 3703.0186 DIHED = 5375.3857 1-4 NB = 1840.5420 1-4 EEL = 24379.2619 VDWAALS = 52549.4025 EELEC = -485532.3509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7330E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 348158.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318028.4037 EKtot = 78156.7607 EPtot = -396185.1645 BOND = 1397.4133 ANGLE = 3720.1217 DIHED = 5381.2540 1-4 NB = 1806.8826 1-4 EEL = 24352.5623 VDWAALS = 52319.0715 EELEC = -485162.4699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8349E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 348159.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318027.3301 EKtot = 78011.9100 EPtot = -396039.2401 BOND = 1405.0393 ANGLE = 3723.3987 DIHED = 5437.1322 1-4 NB = 1787.0735 1-4 EEL = 24390.4165 VDWAALS = 51891.3223 EELEC = -484673.6226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 348160.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318026.7138 EKtot = 77826.5251 EPtot = -395853.2389 BOND = 1441.8009 ANGLE = 3657.5592 DIHED = 5402.4646 1-4 NB = 1805.1239 1-4 EEL = 24287.0648 VDWAALS = 52269.3493 EELEC = -484716.6016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6766E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 348161.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318029.2532 EKtot = 78041.2703 EPtot = -396070.5235 BOND = 1417.8146 ANGLE = 3731.1676 DIHED = 5390.7729 1-4 NB = 1763.9808 1-4 EEL = 24287.4372 VDWAALS = 52380.3111 EELEC = -485042.0076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6653E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 348162.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318027.7606 EKtot = 78043.8539 EPtot = -396071.6144 BOND = 1375.4722 ANGLE = 3724.2239 DIHED = 5399.8113 1-4 NB = 1817.4576 1-4 EEL = 24417.8675 VDWAALS = 52675.8420 EELEC = -485482.2889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5453E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 348163.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318027.3713 EKtot = 78068.8337 EPtot = -396096.2050 BOND = 1417.1913 ANGLE = 3716.2797 DIHED = 5420.3497 1-4 NB = 1796.9677 1-4 EEL = 24418.7897 VDWAALS = 52154.0318 EELEC = -485019.8149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 348164.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318027.2330 EKtot = 78280.5068 EPtot = -396307.7399 BOND = 1432.5749 ANGLE = 3708.0939 DIHED = 5376.4563 1-4 NB = 1782.1109 1-4 EEL = 24380.3370 VDWAALS = 52311.5713 EELEC = -485298.8841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9572E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 348165.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318027.2023 EKtot = 78144.8717 EPtot = -396172.0740 BOND = 1466.8428 ANGLE = 3778.9618 DIHED = 5431.0886 1-4 NB = 1770.4439 1-4 EEL = 24273.6278 VDWAALS = 52282.5992 EELEC = -485175.6381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6566E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 348166.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318029.5216 EKtot = 78353.6390 EPtot = -396383.1606 BOND = 1386.7079 ANGLE = 3739.5563 DIHED = 5384.9855 1-4 NB = 1794.5059 1-4 EEL = 24298.3788 VDWAALS = 52929.3249 EELEC = -485916.6201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1706E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 348167.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318027.1197 EKtot = 78010.5937 EPtot = -396037.7134 BOND = 1361.4110 ANGLE = 3737.9340 DIHED = 5459.0489 1-4 NB = 1799.7288 1-4 EEL = 24350.0223 VDWAALS = 52246.8882 EELEC = -484992.7465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9509E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 348168.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318027.6471 EKtot = 78142.8686 EPtot = -396170.5157 BOND = 1410.3045 ANGLE = 3734.0620 DIHED = 5393.3982 1-4 NB = 1767.6711 1-4 EEL = 24367.3117 VDWAALS = 52935.9007 EELEC = -485779.1639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2306E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 348169.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318027.5197 EKtot = 77982.1639 EPtot = -396009.6836 BOND = 1407.6462 ANGLE = 3702.1258 DIHED = 5435.3474 1-4 NB = 1805.8249 1-4 EEL = 24317.0572 VDWAALS = 52489.3041 EELEC = -485166.9891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9551E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 348170.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318027.7192 EKtot = 78201.6528 EPtot = -396229.3719 BOND = 1414.6095 ANGLE = 3741.1539 DIHED = 5445.7890 1-4 NB = 1827.1581 1-4 EEL = 24322.5018 VDWAALS = 52439.2046 EELEC = -485419.7889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2503E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 348171.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318027.9954 EKtot = 78080.1110 EPtot = -396108.1064 BOND = 1419.5645 ANGLE = 3681.4305 DIHED = 5424.4315 1-4 NB = 1807.4134 1-4 EEL = 24363.6818 VDWAALS = 51880.2436 EELEC = -484684.8716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6668E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 348172.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318026.4453 EKtot = 78098.7018 EPtot = -396125.1471 BOND = 1409.6411 ANGLE = 3724.0553 DIHED = 5373.0391 1-4 NB = 1787.4482 1-4 EEL = 24318.2516 VDWAALS = 52357.3342 EELEC = -485094.9167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 348173.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318026.8017 EKtot = 78099.2655 EPtot = -396126.0672 BOND = 1429.2125 ANGLE = 3740.7565 DIHED = 5386.3151 1-4 NB = 1779.1017 1-4 EEL = 24367.9771 VDWAALS = 52224.5538 EELEC = -485053.9839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 348174.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318027.3177 EKtot = 78363.6797 EPtot = -396390.9974 BOND = 1381.4561 ANGLE = 3752.2461 DIHED = 5394.1134 1-4 NB = 1815.1002 1-4 EEL = 24418.8012 VDWAALS = 52611.7797 EELEC = -485764.4939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1829E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 348175.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318027.8032 EKtot = 77964.9309 EPtot = -395992.7341 BOND = 1396.1903 ANGLE = 3736.8098 DIHED = 5424.1690 1-4 NB = 1768.4353 1-4 EEL = 24363.6019 VDWAALS = 52359.7531 EELEC = -485041.6935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 348176.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318027.9719 EKtot = 77986.2750 EPtot = -396014.2469 BOND = 1371.2285 ANGLE = 3802.1434 DIHED = 5410.7095 1-4 NB = 1806.7124 1-4 EEL = 24437.1934 VDWAALS = 52673.5608 EELEC = -485515.7949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 348177.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318028.7186 EKtot = 78073.5701 EPtot = -396102.2888 BOND = 1376.1723 ANGLE = 3733.8587 DIHED = 5420.6166 1-4 NB = 1794.3099 1-4 EEL = 24310.8004 VDWAALS = 52636.3578 EELEC = -485374.4045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8515E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 348178.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318027.6139 EKtot = 78159.8119 EPtot = -396187.4258 BOND = 1390.3505 ANGLE = 3718.4389 DIHED = 5397.7067 1-4 NB = 1816.1030 1-4 EEL = 24363.5810 VDWAALS = 52007.1193 EELEC = -484880.7251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6169E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 348179.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318027.4052 EKtot = 78235.0901 EPtot = -396262.4954 BOND = 1401.8661 ANGLE = 3814.4809 DIHED = 5377.5087 1-4 NB = 1792.4762 1-4 EEL = 24342.2052 VDWAALS = 52872.4886 EELEC = -485863.5211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6596E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 348180.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318027.7753 EKtot = 78192.7539 EPtot = -396220.5292 BOND = 1396.2313 ANGLE = 3746.9751 DIHED = 5433.5655 1-4 NB = 1800.1994 1-4 EEL = 24323.2486 VDWAALS = 52333.5469 EELEC = -485254.2960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 348181.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318027.1602 EKtot = 78196.1614 EPtot = -396223.3216 BOND = 1398.7297 ANGLE = 3706.7821 DIHED = 5382.4717 1-4 NB = 1786.5504 1-4 EEL = 24410.2862 VDWAALS = 52423.1345 EELEC = -485331.2762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 348182.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318026.7419 EKtot = 78182.8154 EPtot = -396209.5573 BOND = 1369.7063 ANGLE = 3719.0334 DIHED = 5398.3459 1-4 NB = 1836.9467 1-4 EEL = 24382.6965 VDWAALS = 52041.8183 EELEC = -484958.1044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 348183.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318028.6009 EKtot = 78031.3377 EPtot = -396059.9386 BOND = 1362.7134 ANGLE = 3822.2589 DIHED = 5391.0202 1-4 NB = 1802.2264 1-4 EEL = 24423.4203 VDWAALS = 52029.1669 EELEC = -484890.7447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 348184.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318027.2895 EKtot = 78108.9975 EPtot = -396136.2870 BOND = 1426.4783 ANGLE = 3736.6374 DIHED = 5365.6902 1-4 NB = 1783.3954 1-4 EEL = 24357.7584 VDWAALS = 52826.9979 EELEC = -485633.2446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9060E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 348185.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318028.2525 EKtot = 78167.1518 EPtot = -396195.4043 BOND = 1386.3016 ANGLE = 3769.4753 DIHED = 5376.7128 1-4 NB = 1811.6342 1-4 EEL = 24360.0906 VDWAALS = 52773.0249 EELEC = -485672.6438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9362E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 348186.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318028.6613 EKtot = 78299.5536 EPtot = -396328.2149 BOND = 1407.3979 ANGLE = 3693.8361 DIHED = 5356.3605 1-4 NB = 1833.3485 1-4 EEL = 24467.3778 VDWAALS = 51953.2446 EELEC = -485039.7803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 348187.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318027.6515 EKtot = 78294.1279 EPtot = -396321.7793 BOND = 1410.1368 ANGLE = 3694.4142 DIHED = 5451.4117 1-4 NB = 1798.6788 1-4 EEL = 24385.6407 VDWAALS = 52212.6072 EELEC = -485274.6687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 348188.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318028.3529 EKtot = 77974.6829 EPtot = -396003.0358 BOND = 1425.6791 ANGLE = 3689.7061 DIHED = 5365.9563 1-4 NB = 1783.2593 1-4 EEL = 24334.4009 VDWAALS = 52376.9547 EELEC = -484978.9922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1488E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 348189.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318028.8630 EKtot = 78281.7667 EPtot = -396310.6298 BOND = 1439.4217 ANGLE = 3729.9819 DIHED = 5399.5956 1-4 NB = 1811.0987 1-4 EEL = 24254.5719 VDWAALS = 52706.6536 EELEC = -485651.9531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1830E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 348190.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -318028.2789 EKtot = 78460.9346 EPtot = -396489.2135 BOND = 1377.5158 ANGLE = 3715.9861 DIHED = 5394.1359 1-4 NB = 1786.3043 1-4 EEL = 24351.8569 VDWAALS = 52265.5589 EELEC = -485380.5714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 348191.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318025.5562 EKtot = 78263.0725 EPtot = -396288.6287 BOND = 1428.2824 ANGLE = 3725.6597 DIHED = 5351.0779 1-4 NB = 1793.3495 1-4 EEL = 24333.1874 VDWAALS = 52748.6047 EELEC = -485668.7903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 348192.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318028.5813 EKtot = 78428.3083 EPtot = -396456.8896 BOND = 1434.6229 ANGLE = 3671.3203 DIHED = 5371.5933 1-4 NB = 1812.0881 1-4 EEL = 24381.2363 VDWAALS = 52388.1939 EELEC = -485515.9445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 348193.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318026.9401 EKtot = 78258.2356 EPtot = -396285.1757 BOND = 1403.7278 ANGLE = 3690.7757 DIHED = 5378.3730 1-4 NB = 1815.9252 1-4 EEL = 24398.5387 VDWAALS = 52338.1636 EELEC = -485310.6797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6826E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 348194.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318027.0010 EKtot = 78369.1682 EPtot = -396396.1692 BOND = 1409.0503 ANGLE = 3766.3804 DIHED = 5368.9697 1-4 NB = 1814.6863 1-4 EEL = 24322.3069 VDWAALS = 52825.7389 EELEC = -485903.3017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 348195.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318027.4783 EKtot = 78049.8422 EPtot = -396077.3204 BOND = 1416.3546 ANGLE = 3732.8217 DIHED = 5429.5132 1-4 NB = 1788.2943 1-4 EEL = 24367.3075 VDWAALS = 52327.0012 EELEC = -485138.6130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 348196.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318028.3791 EKtot = 78234.5250 EPtot = -396262.9042 BOND = 1421.1290 ANGLE = 3684.3702 DIHED = 5395.5826 1-4 NB = 1803.8923 1-4 EEL = 24362.8111 VDWAALS = 52738.9705 EELEC = -485669.6599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 348197.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318027.0404 EKtot = 78068.8049 EPtot = -396095.8453 BOND = 1421.4328 ANGLE = 3735.5229 DIHED = 5369.2152 1-4 NB = 1757.7135 1-4 EEL = 24364.7465 VDWAALS = 52250.8207 EELEC = -484995.2969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3849E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 348198.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318027.7758 EKtot = 77861.5284 EPtot = -395889.3043 BOND = 1398.5866 ANGLE = 3674.2218 DIHED = 5448.6954 1-4 NB = 1758.2396 1-4 EEL = 24359.7117 VDWAALS = 52346.0369 EELEC = -484874.7962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7842E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 348199.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318027.0323 EKtot = 78025.5100 EPtot = -396052.5423 BOND = 1381.4024 ANGLE = 3692.7698 DIHED = 5426.4662 1-4 NB = 1791.7437 1-4 EEL = 24350.4543 VDWAALS = 53172.9489 EELEC = -485868.3276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 348200.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318027.2968 EKtot = 78136.0197 EPtot = -396163.3165 BOND = 1376.5513 ANGLE = 3712.3952 DIHED = 5399.0507 1-4 NB = 1791.7098 1-4 EEL = 24407.2946 VDWAALS = 53145.5940 EELEC = -485995.9121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 348201.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318025.7166 EKtot = 77866.7251 EPtot = -395892.4417 BOND = 1427.8741 ANGLE = 3689.4382 DIHED = 5400.3947 1-4 NB = 1805.1947 1-4 EEL = 24367.4295 VDWAALS = 52349.8603 EELEC = -484932.6332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7282E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 348202.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318027.1132 EKtot = 78042.6319 EPtot = -396069.7451 BOND = 1421.5557 ANGLE = 3627.1817 DIHED = 5434.4182 1-4 NB = 1799.0395 1-4 EEL = 24346.8633 VDWAALS = 52401.2466 EELEC = -485100.0501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1057E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 348203.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318027.2701 EKtot = 78308.5506 EPtot = -396335.8207 BOND = 1382.6014 ANGLE = 3762.5503 DIHED = 5437.4839 1-4 NB = 1781.9229 1-4 EEL = 24364.0925 VDWAALS = 52163.3837 EELEC = -485227.8554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 348204.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318026.6991 EKtot = 77799.2024 EPtot = -395825.9015 BOND = 1374.0549 ANGLE = 3649.5267 DIHED = 5401.0647 1-4 NB = 1803.9012 1-4 EEL = 24355.6890 VDWAALS = 51685.5624 EELEC = -484095.7004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 348205.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318027.6981 EKtot = 78103.9335 EPtot = -396131.6316 BOND = 1406.0119 ANGLE = 3669.4789 DIHED = 5407.1991 1-4 NB = 1773.3593 1-4 EEL = 24321.9001 VDWAALS = 52646.1446 EELEC = -485355.7255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3998E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 348206.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318027.4770 EKtot = 77807.0839 EPtot = -395834.5608 BOND = 1350.1164 ANGLE = 3690.1842 DIHED = 5375.1796 1-4 NB = 1793.9731 1-4 EEL = 24402.3940 VDWAALS = 52431.2541 EELEC = -484877.6622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6556E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 348207.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318029.2046 EKtot = 78105.6445 EPtot = -396134.8491 BOND = 1365.1544 ANGLE = 3741.5338 DIHED = 5389.1756 1-4 NB = 1787.3386 1-4 EEL = 24276.1796 VDWAALS = 51999.3896 EELEC = -484693.6207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2080E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 348208.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318027.7483 EKtot = 78266.6832 EPtot = -396294.4316 BOND = 1395.8639 ANGLE = 3683.3749 DIHED = 5405.7914 1-4 NB = 1801.6783 1-4 EEL = 24351.4866 VDWAALS = 51909.9898 EELEC = -484842.6165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3267E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 348209.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318026.7357 EKtot = 78224.7894 EPtot = -396251.5251 BOND = 1386.2607 ANGLE = 3712.2592 DIHED = 5423.0284 1-4 NB = 1826.0502 1-4 EEL = 24406.6792 VDWAALS = 52268.3168 EELEC = -485274.1195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6635E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 348210.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318027.0625 EKtot = 77927.5804 EPtot = -395954.6429 BOND = 1405.8290 ANGLE = 3683.2809 DIHED = 5395.5565 1-4 NB = 1775.5123 1-4 EEL = 24341.7804 VDWAALS = 52108.3884 EELEC = -484664.9903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5751E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 348211.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318027.7530 EKtot = 78261.4432 EPtot = -396289.1962 BOND = 1380.0538 ANGLE = 3735.5800 DIHED = 5427.3943 1-4 NB = 1772.8707 1-4 EEL = 24287.9601 VDWAALS = 52290.1990 EELEC = -485183.2541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 348212.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318026.9057 EKtot = 78209.6371 EPtot = -396236.5428 BOND = 1428.8441 ANGLE = 3819.2547 DIHED = 5417.9416 1-4 NB = 1773.5527 1-4 EEL = 24340.0804 VDWAALS = 52691.7083 EELEC = -485707.9246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9546E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 348213.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318025.4939 EKtot = 77802.6099 EPtot = -395828.1038 BOND = 1440.9613 ANGLE = 3735.9333 DIHED = 5441.1401 1-4 NB = 1763.2566 1-4 EEL = 24276.1255 VDWAALS = 52085.1413 EELEC = -484570.6619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 348214.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318026.8706 EKtot = 78242.7517 EPtot = -396269.6223 BOND = 1420.3043 ANGLE = 3697.9623 DIHED = 5406.0534 1-4 NB = 1784.2479 1-4 EEL = 24316.0776 VDWAALS = 52014.2121 EELEC = -484908.4798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4048E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 348215.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318026.1679 EKtot = 78070.4827 EPtot = -396096.6506 BOND = 1409.2091 ANGLE = 3709.4384 DIHED = 5383.5759 1-4 NB = 1779.6252 1-4 EEL = 24339.1611 VDWAALS = 52436.0506 EELEC = -485153.7109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 348216.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318026.7343 EKtot = 78213.0973 EPtot = -396239.8315 BOND = 1364.6251 ANGLE = 3670.4646 DIHED = 5411.1571 1-4 NB = 1790.4361 1-4 EEL = 24398.1607 VDWAALS = 52374.6340 EELEC = -485249.3092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 348217.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -318026.4385 EKtot = 78541.1129 EPtot = -396567.5514 BOND = 1361.2306 ANGLE = 3714.9214 DIHED = 5434.8551 1-4 NB = 1798.1363 1-4 EEL = 24423.3580 VDWAALS = 52776.4427 EELEC = -486076.4956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 348218.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318026.7139 EKtot = 78356.9245 EPtot = -396383.6384 BOND = 1416.1024 ANGLE = 3721.0355 DIHED = 5386.9599 1-4 NB = 1788.0726 1-4 EEL = 24412.2262 VDWAALS = 52300.3713 EELEC = -485408.4062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9660E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 348219.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318028.1450 EKtot = 78319.3942 EPtot = -396347.5391 BOND = 1434.7860 ANGLE = 3680.3781 DIHED = 5414.5315 1-4 NB = 1773.0881 1-4 EEL = 24311.8199 VDWAALS = 52959.5942 EELEC = -485921.7368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5889E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 348220.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318028.2099 EKtot = 78238.1861 EPtot = -396266.3960 BOND = 1410.3610 ANGLE = 3772.9457 DIHED = 5415.5946 1-4 NB = 1759.9962 1-4 EEL = 24246.4522 VDWAALS = 52420.6260 EELEC = -485292.3718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 348221.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318025.2087 EKtot = 77841.6193 EPtot = -395866.8281 BOND = 1413.4935 ANGLE = 3675.0626 DIHED = 5427.4161 1-4 NB = 1794.5822 1-4 EEL = 24383.7093 VDWAALS = 52728.5159 EELEC = -485289.6076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 348222.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318026.0802 EKtot = 77978.6831 EPtot = -396004.7634 BOND = 1373.2763 ANGLE = 3757.6485 DIHED = 5401.4870 1-4 NB = 1746.8839 1-4 EEL = 24267.0114 VDWAALS = 52778.5093 EELEC = -485329.5796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 348223.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318025.1366 EKtot = 78010.7281 EPtot = -396035.8647 BOND = 1416.9581 ANGLE = 3716.9177 DIHED = 5380.1085 1-4 NB = 1749.5595 1-4 EEL = 24340.1305 VDWAALS = 52279.5532 EELEC = -484919.0923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 348224.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318026.8665 EKtot = 78335.9428 EPtot = -396362.8092 BOND = 1404.1799 ANGLE = 3645.7902 DIHED = 5439.3925 1-4 NB = 1751.1160 1-4 EEL = 24315.7118 VDWAALS = 52641.5808 EELEC = -485560.5805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 348225.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318027.1762 EKtot = 78087.0342 EPtot = -396114.2104 BOND = 1432.6850 ANGLE = 3638.2062 DIHED = 5438.1354 1-4 NB = 1807.5585 1-4 EEL = 24376.4551 VDWAALS = 52498.1244 EELEC = -485305.3749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2245E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 348226.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -318026.3226 EKtot = 77771.3551 EPtot = -395797.6777 BOND = 1383.1501 ANGLE = 3714.8944 DIHED = 5399.2117 1-4 NB = 1793.5728 1-4 EEL = 24345.6465 VDWAALS = 52359.3583 EELEC = -484793.5114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1392E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 348227.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318026.6158 EKtot = 77835.0493 EPtot = -395861.6651 BOND = 1399.0535 ANGLE = 3725.4321 DIHED = 5425.4234 1-4 NB = 1748.4861 1-4 EEL = 24325.1480 VDWAALS = 52605.2512 EELEC = -485090.4594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 348228.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318025.4250 EKtot = 77939.3589 EPtot = -395964.7839 BOND = 1415.9540 ANGLE = 3696.6994 DIHED = 5396.5380 1-4 NB = 1782.8090 1-4 EEL = 24300.5046 VDWAALS = 52393.6753 EELEC = -484950.9642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1676E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 348229.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318026.4473 EKtot = 78105.2394 EPtot = -396131.6867 BOND = 1396.3625 ANGLE = 3729.7057 DIHED = 5384.8560 1-4 NB = 1812.9998 1-4 EEL = 24375.6562 VDWAALS = 52341.0409 EELEC = -485172.3078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 348230.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318027.3098 EKtot = 78290.0957 EPtot = -396317.4054 BOND = 1339.7793 ANGLE = 3646.7278 DIHED = 5458.7285 1-4 NB = 1812.7661 1-4 EEL = 24388.3163 VDWAALS = 52486.0671 EELEC = -485449.7906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8495E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 348231.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318026.2421 EKtot = 78184.6582 EPtot = -396210.9003 BOND = 1355.5824 ANGLE = 3760.6288 DIHED = 5414.5454 1-4 NB = 1780.8354 1-4 EEL = 24327.7873 VDWAALS = 53034.2081 EELEC = -485884.4878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5955E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 348232.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318026.7589 EKtot = 77778.7685 EPtot = -395805.5274 BOND = 1412.4204 ANGLE = 3672.6994 DIHED = 5456.3995 1-4 NB = 1773.0818 1-4 EEL = 24389.5300 VDWAALS = 52331.3625 EELEC = -484841.0210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 348233.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318025.8731 EKtot = 78276.4090 EPtot = -396302.2822 BOND = 1381.0105 ANGLE = 3792.6179 DIHED = 5386.8856 1-4 NB = 1803.0103 1-4 EEL = 24361.0280 VDWAALS = 52361.7695 EELEC = -485388.6039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4337E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 348234.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318026.2924 EKtot = 78040.6309 EPtot = -396066.9233 BOND = 1388.8742 ANGLE = 3747.1318 DIHED = 5432.2355 1-4 NB = 1792.6805 1-4 EEL = 24404.2512 VDWAALS = 52848.7673 EELEC = -485680.8638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1304E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 348235.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318026.2153 EKtot = 78223.8982 EPtot = -396250.1134 BOND = 1369.6984 ANGLE = 3692.1296 DIHED = 5396.8437 1-4 NB = 1782.3641 1-4 EEL = 24357.0013 VDWAALS = 52460.0666 EELEC = -485308.2171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 348236.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318026.8873 EKtot = 78255.0203 EPtot = -396281.9076 BOND = 1414.2278 ANGLE = 3724.7958 DIHED = 5402.6543 1-4 NB = 1812.2766 1-4 EEL = 24348.7888 VDWAALS = 52801.0231 EELEC = -485785.6741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3369E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 348237.000 TEMP(K) = 300.23 PRESS = 0.0 Etot = -318026.2567 EKtot = 77758.3517 EPtot = -395784.6084 BOND = 1387.4821 ANGLE = 3769.1639 DIHED = 5414.6318 1-4 NB = 1792.5291 1-4 EEL = 24351.1623 VDWAALS = 51996.8990 EELEC = -484496.4765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5703E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 348238.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -318028.0075 EKtot = 78583.6732 EPtot = -396611.6807 BOND = 1400.0125 ANGLE = 3662.1683 DIHED = 5404.6775 1-4 NB = 1801.2259 1-4 EEL = 24370.1757 VDWAALS = 52648.1601 EELEC = -485898.1007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 348239.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318026.2085 EKtot = 78313.9159 EPtot = -396340.1244 BOND = 1397.7869 ANGLE = 3771.8319 DIHED = 5400.1669 1-4 NB = 1815.3536 1-4 EEL = 24383.5224 VDWAALS = 52282.2709 EELEC = -485391.0569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 348240.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318025.6660 EKtot = 77807.5151 EPtot = -395833.1811 BOND = 1395.3648 ANGLE = 3758.2170 DIHED = 5430.2054 1-4 NB = 1794.0773 1-4 EEL = 24332.4504 VDWAALS = 52163.9347 EELEC = -484707.4308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9483E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 348241.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318027.3434 EKtot = 78056.0883 EPtot = -396083.4317 BOND = 1385.6028 ANGLE = 3683.2233 DIHED = 5387.0139 1-4 NB = 1813.5069 1-4 EEL = 24413.4919 VDWAALS = 52524.4329 EELEC = -485290.7035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 348242.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318028.4247 EKtot = 78057.1148 EPtot = -396085.5395 BOND = 1403.6211 ANGLE = 3743.6841 DIHED = 5398.5515 1-4 NB = 1774.2373 1-4 EEL = 24279.6723 VDWAALS = 52248.6642 EELEC = -484933.9700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2866E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 348243.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318027.1229 EKtot = 78097.2263 EPtot = -396124.3491 BOND = 1384.6201 ANGLE = 3726.2940 DIHED = 5382.9754 1-4 NB = 1839.9086 1-4 EEL = 24358.3902 VDWAALS = 52520.3671 EELEC = -485336.9044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6829E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 348244.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318025.0354 EKtot = 77853.4642 EPtot = -395878.4996 BOND = 1383.2205 ANGLE = 3793.0155 DIHED = 5400.1323 1-4 NB = 1780.4711 1-4 EEL = 24344.1339 VDWAALS = 51916.8473 EELEC = -484496.3202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7978E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 348245.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318026.2455 EKtot = 78231.7877 EPtot = -396258.0331 BOND = 1425.6119 ANGLE = 3696.5179 DIHED = 5385.8417 1-4 NB = 1801.4876 1-4 EEL = 24368.6375 VDWAALS = 52526.4633 EELEC = -485462.5930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 348246.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -318027.4108 EKtot = 78458.0309 EPtot = -396485.4417 BOND = 1358.7994 ANGLE = 3737.4703 DIHED = 5430.9970 1-4 NB = 1794.9608 1-4 EEL = 24369.7740 VDWAALS = 52083.2753 EELEC = -485260.7184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6627E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 348247.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318026.9112 EKtot = 78048.9419 EPtot = -396075.8531 BOND = 1429.7328 ANGLE = 3713.0215 DIHED = 5409.2806 1-4 NB = 1796.3466 1-4 EEL = 24380.5849 VDWAALS = 52295.8386 EELEC = -485100.6581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9819E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 348248.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318028.2928 EKtot = 77852.6817 EPtot = -395880.9745 BOND = 1362.2494 ANGLE = 3759.6029 DIHED = 5382.9873 1-4 NB = 1785.1532 1-4 EEL = 24293.3288 VDWAALS = 52175.5028 EELEC = -484639.7989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 348249.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318026.8149 EKtot = 78129.6882 EPtot = -396156.5031 BOND = 1369.4867 ANGLE = 3755.5466 DIHED = 5433.7681 1-4 NB = 1810.0460 1-4 EEL = 24389.7901 VDWAALS = 52659.8086 EELEC = -485574.9492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 348250.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318027.8065 EKtot = 78270.7166 EPtot = -396298.5231 BOND = 1415.7556 ANGLE = 3721.4468 DIHED = 5418.4695 1-4 NB = 1811.8703 1-4 EEL = 24323.6106 VDWAALS = 52420.4636 EELEC = -485410.1395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 348251.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318027.3541 EKtot = 78313.6403 EPtot = -396340.9944 BOND = 1400.3925 ANGLE = 3744.3904 DIHED = 5401.8399 1-4 NB = 1784.2985 1-4 EEL = 24343.4698 VDWAALS = 52872.3136 EELEC = -485887.6991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9412E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 348252.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318027.5886 EKtot = 78195.2601 EPtot = -396222.8487 BOND = 1345.0990 ANGLE = 3722.3361 DIHED = 5423.6136 1-4 NB = 1808.7276 1-4 EEL = 24416.8074 VDWAALS = 52584.6750 EELEC = -485524.1074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4439E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 348253.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318028.3280 EKtot = 78351.7941 EPtot = -396380.1221 BOND = 1413.2930 ANGLE = 3700.2131 DIHED = 5371.2510 1-4 NB = 1811.5626 1-4 EEL = 24454.1573 VDWAALS = 52434.3180 EELEC = -485564.9172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 348254.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -318027.8686 EKtot = 78567.0521 EPtot = -396594.9207 BOND = 1376.6877 ANGLE = 3741.8537 DIHED = 5373.7793 1-4 NB = 1797.6305 1-4 EEL = 24304.0332 VDWAALS = 53179.3530 EELEC = -486368.2581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 348255.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318026.3445 EKtot = 77906.0717 EPtot = -395932.4162 BOND = 1371.5721 ANGLE = 3722.8461 DIHED = 5390.6876 1-4 NB = 1781.7741 1-4 EEL = 24365.4657 VDWAALS = 52325.3907 EELEC = -484890.1525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6370E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 348256.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318028.6696 EKtot = 78146.3208 EPtot = -396174.9904 BOND = 1392.4109 ANGLE = 3681.6348 DIHED = 5391.0860 1-4 NB = 1786.3760 1-4 EEL = 24368.6025 VDWAALS = 52220.4861 EELEC = -485015.5867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 348257.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318026.7786 EKtot = 78105.7086 EPtot = -396132.4872 BOND = 1395.8620 ANGLE = 3801.0201 DIHED = 5392.7387 1-4 NB = 1771.7432 1-4 EEL = 24385.6653 VDWAALS = 52264.8873 EELEC = -485144.4037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 348258.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318026.5758 EKtot = 78247.0850 EPtot = -396273.6609 BOND = 1380.7505 ANGLE = 3764.4207 DIHED = 5457.0760 1-4 NB = 1778.1738 1-4 EEL = 24385.7567 VDWAALS = 52085.6681 EELEC = -485125.5066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 348259.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318026.6374 EKtot = 78009.2480 EPtot = -396035.8854 BOND = 1462.9648 ANGLE = 3710.4724 DIHED = 5428.2517 1-4 NB = 1763.4948 1-4 EEL = 24402.3580 VDWAALS = 52068.2050 EELEC = -484871.6322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4079E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 348260.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318028.8282 EKtot = 78364.9079 EPtot = -396393.7360 BOND = 1386.5743 ANGLE = 3736.0569 DIHED = 5401.9247 1-4 NB = 1822.3928 1-4 EEL = 24441.3296 VDWAALS = 52759.6851 EELEC = -485941.6995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8661E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 348261.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318028.7517 EKtot = 77863.5156 EPtot = -395892.2673 BOND = 1423.7103 ANGLE = 3729.8883 DIHED = 5407.8203 1-4 NB = 1794.3461 1-4 EEL = 24327.9033 VDWAALS = 52227.6406 EELEC = -484803.5762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5319E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 348262.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318028.4559 EKtot = 78090.4507 EPtot = -396118.9066 BOND = 1418.5927 ANGLE = 3724.2450 DIHED = 5346.5324 1-4 NB = 1792.8755 1-4 EEL = 24342.8231 VDWAALS = 52074.3897 EELEC = -484818.3650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6671E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 348263.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318026.8643 EKtot = 78335.9354 EPtot = -396362.7997 BOND = 1498.7340 ANGLE = 3830.1835 DIHED = 5363.9092 1-4 NB = 1813.1120 1-4 EEL = 24375.0535 VDWAALS = 52286.8630 EELEC = -485530.6549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8567E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 348264.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318028.1507 EKtot = 78147.2482 EPtot = -396175.3989 BOND = 1409.0971 ANGLE = 3733.1941 DIHED = 5432.3747 1-4 NB = 1804.5634 1-4 EEL = 24395.8296 VDWAALS = 52322.1381 EELEC = -485272.5959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7451E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 348265.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318027.6163 EKtot = 78263.7421 EPtot = -396291.3583 BOND = 1422.4377 ANGLE = 3816.7737 DIHED = 5441.9996 1-4 NB = 1793.8649 1-4 EEL = 24314.3514 VDWAALS = 52545.3275 EELEC = -485626.1131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 348266.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318028.1211 EKtot = 78256.3465 EPtot = -396284.4676 BOND = 1476.2602 ANGLE = 3730.8518 DIHED = 5400.1881 1-4 NB = 1795.9066 1-4 EEL = 24341.5862 VDWAALS = 52348.8040 EELEC = -485378.0644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 348267.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318028.1413 EKtot = 78208.5117 EPtot = -396236.6531 BOND = 1386.9982 ANGLE = 3756.6853 DIHED = 5451.4505 1-4 NB = 1775.5628 1-4 EEL = 24335.8262 VDWAALS = 52855.0628 EELEC = -485798.2389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7032E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 348268.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318026.6858 EKtot = 78408.5030 EPtot = -396435.1889 BOND = 1439.4902 ANGLE = 3760.6780 DIHED = 5421.6416 1-4 NB = 1779.1019 1-4 EEL = 24296.9246 VDWAALS = 52219.5277 EELEC = -485352.5529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6923E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 348269.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -318030.6555 EKtot = 78497.3266 EPtot = -396527.9821 BOND = 1395.1815 ANGLE = 3682.6608 DIHED = 5433.3692 1-4 NB = 1826.2969 1-4 EEL = 24337.9295 VDWAALS = 52910.3215 EELEC = -486113.7414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5791E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 348270.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -318028.9590 EKtot = 78659.1762 EPtot = -396688.1352 BOND = 1384.8422 ANGLE = 3765.4341 DIHED = 5403.1975 1-4 NB = 1791.6109 1-4 EEL = 24381.6385 VDWAALS = 52528.5945 EELEC = -485943.4530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3629E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 348271.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318028.2641 EKtot = 78370.5717 EPtot = -396398.8358 BOND = 1404.6247 ANGLE = 3723.2885 DIHED = 5400.8872 1-4 NB = 1769.6446 1-4 EEL = 24319.1481 VDWAALS = 52539.8125 EELEC = -485556.2414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8954E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 348272.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318028.8375 EKtot = 78191.2515 EPtot = -396220.0890 BOND = 1375.2712 ANGLE = 3705.3503 DIHED = 5424.3586 1-4 NB = 1798.4732 1-4 EEL = 24303.5026 VDWAALS = 52536.6521 EELEC = -485363.6970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 348273.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318025.1477 EKtot = 77932.5353 EPtot = -395957.6830 BOND = 1348.8854 ANGLE = 3751.4266 DIHED = 5417.9860 1-4 NB = 1791.5274 1-4 EEL = 24331.9006 VDWAALS = 52194.3700 EELEC = -484793.7791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2057E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 348274.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318027.2363 EKtot = 78234.4193 EPtot = -396261.6555 BOND = 1430.1894 ANGLE = 3646.3143 DIHED = 5375.8914 1-4 NB = 1789.2452 1-4 EEL = 24382.1048 VDWAALS = 52408.1699 EELEC = -485293.5705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9091E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 348275.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318025.6970 EKtot = 77782.0865 EPtot = -395807.7835 BOND = 1385.6281 ANGLE = 3631.3843 DIHED = 5389.4321 1-4 NB = 1819.8043 1-4 EEL = 24418.3098 VDWAALS = 52680.7000 EELEC = -485133.0422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 348276.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318025.9616 EKtot = 78353.0581 EPtot = -396379.0196 BOND = 1403.7851 ANGLE = 3798.5854 DIHED = 5404.5708 1-4 NB = 1804.6334 1-4 EEL = 24360.1939 VDWAALS = 52657.1493 EELEC = -485807.9376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 348277.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318027.9015 EKtot = 77980.0639 EPtot = -396007.9653 BOND = 1411.9364 ANGLE = 3636.5353 DIHED = 5407.6047 1-4 NB = 1786.7175 1-4 EEL = 24339.8519 VDWAALS = 52301.0068 EELEC = -484891.6180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 348278.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318025.5003 EKtot = 78151.9474 EPtot = -396177.4478 BOND = 1428.1182 ANGLE = 3652.8049 DIHED = 5411.2746 1-4 NB = 1778.5015 1-4 EEL = 24370.8109 VDWAALS = 52640.2635 EELEC = -485459.2214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3291E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 348279.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318026.8157 EKtot = 78267.6241 EPtot = -396294.4397 BOND = 1321.5601 ANGLE = 3753.9061 DIHED = 5364.2683 1-4 NB = 1820.6546 1-4 EEL = 24427.0498 VDWAALS = 52318.6500 EELEC = -485300.5287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5703E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 348280.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318026.9982 EKtot = 78409.5104 EPtot = -396436.5086 BOND = 1385.3561 ANGLE = 3759.3217 DIHED = 5350.9665 1-4 NB = 1770.6752 1-4 EEL = 24256.0732 VDWAALS = 52316.0619 EELEC = -485274.9634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4402E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 348281.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318027.1440 EKtot = 78090.6295 EPtot = -396117.7735 BOND = 1418.2381 ANGLE = 3635.1572 DIHED = 5387.9479 1-4 NB = 1804.9225 1-4 EEL = 24337.1619 VDWAALS = 52630.3068 EELEC = -485331.5080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 348282.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318027.4284 EKtot = 78127.2761 EPtot = -396154.7045 BOND = 1366.5309 ANGLE = 3683.0085 DIHED = 5373.9167 1-4 NB = 1786.0643 1-4 EEL = 24375.7893 VDWAALS = 52105.1229 EELEC = -484845.1370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 348283.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318027.1436 EKtot = 78199.0105 EPtot = -396226.1541 BOND = 1418.5840 ANGLE = 3674.1221 DIHED = 5402.6747 1-4 NB = 1761.5108 1-4 EEL = 24298.8455 VDWAALS = 52215.0373 EELEC = -484996.9285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4365E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 348284.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318027.7612 EKtot = 77840.3732 EPtot = -395868.1343 BOND = 1301.5089 ANGLE = 3700.3800 DIHED = 5417.7279 1-4 NB = 1795.5212 1-4 EEL = 24326.2569 VDWAALS = 51897.7337 EELEC = -484307.2629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4323E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 348285.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318027.5122 EKtot = 77943.0965 EPtot = -395970.6087 BOND = 1361.4366 ANGLE = 3723.6835 DIHED = 5390.2909 1-4 NB = 1800.8408 1-4 EEL = 24415.4050 VDWAALS = 52213.0075 EELEC = -484875.2732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5413E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 348286.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318025.9717 EKtot = 77874.6224 EPtot = -395900.5941 BOND = 1437.2744 ANGLE = 3773.4167 DIHED = 5371.6421 1-4 NB = 1782.6450 1-4 EEL = 24326.2607 VDWAALS = 52270.3450 EELEC = -484862.1780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 348287.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318027.1767 EKtot = 78179.6618 EPtot = -396206.8385 BOND = 1365.6858 ANGLE = 3702.7891 DIHED = 5409.2173 1-4 NB = 1817.2522 1-4 EEL = 24339.0238 VDWAALS = 52589.3586 EELEC = -485430.1653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6665E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 348288.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318027.5814 EKtot = 78139.2946 EPtot = -396166.8760 BOND = 1458.9615 ANGLE = 3696.9535 DIHED = 5391.3791 1-4 NB = 1773.2220 1-4 EEL = 24338.1362 VDWAALS = 51884.7204 EELEC = -484710.2486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7699E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 348289.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318026.1060 EKtot = 77900.3778 EPtot = -395926.4838 BOND = 1411.0450 ANGLE = 3759.1880 DIHED = 5395.6509 1-4 NB = 1765.7091 1-4 EEL = 24285.9952 VDWAALS = 52106.4416 EELEC = -484650.5136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3557E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 348290.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318027.8933 EKtot = 78050.5796 EPtot = -396078.4730 BOND = 1399.0279 ANGLE = 3743.9779 DIHED = 5379.7974 1-4 NB = 1801.3515 1-4 EEL = 24338.6163 VDWAALS = 52773.7921 EELEC = -485515.0361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9839E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 348291.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318027.5364 EKtot = 77998.2450 EPtot = -396025.7815 BOND = 1390.0526 ANGLE = 3778.2053 DIHED = 5374.8911 1-4 NB = 1791.8862 1-4 EEL = 24334.0548 VDWAALS = 52322.4164 EELEC = -485017.2878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1262E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 348292.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318025.9816 EKtot = 78230.7812 EPtot = -396256.7628 BOND = 1451.8752 ANGLE = 3765.4709 DIHED = 5398.0744 1-4 NB = 1782.4400 1-4 EEL = 24357.6913 VDWAALS = 52068.9988 EELEC = -485081.3134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 348293.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318028.6194 EKtot = 78336.1302 EPtot = -396364.7496 BOND = 1364.5219 ANGLE = 3766.6563 DIHED = 5393.5682 1-4 NB = 1755.2482 1-4 EEL = 24404.5128 VDWAALS = 52506.5206 EELEC = -485555.7776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9072E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 348294.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318026.9406 EKtot = 78021.7210 EPtot = -396048.6616 BOND = 1368.8426 ANGLE = 3858.8142 DIHED = 5368.3282 1-4 NB = 1818.0762 1-4 EEL = 24396.7859 VDWAALS = 52170.0716 EELEC = -485029.5803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6661E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 348295.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318026.4235 EKtot = 78100.4682 EPtot = -396126.8916 BOND = 1446.5731 ANGLE = 3706.3889 DIHED = 5383.2126 1-4 NB = 1763.4668 1-4 EEL = 24329.0649 VDWAALS = 52372.1698 EELEC = -485127.7678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 348296.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318027.8049 EKtot = 78073.5845 EPtot = -396101.3894 BOND = 1389.1868 ANGLE = 3729.6084 DIHED = 5374.6296 1-4 NB = 1782.1761 1-4 EEL = 24313.9610 VDWAALS = 52699.2538 EELEC = -485390.2053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3118E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 348297.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318026.5636 EKtot = 78061.6622 EPtot = -396088.2258 BOND = 1458.0187 ANGLE = 3780.6422 DIHED = 5426.8011 1-4 NB = 1765.6369 1-4 EEL = 24333.5820 VDWAALS = 52259.8967 EELEC = -485112.8034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 348298.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318029.4590 EKtot = 78354.7372 EPtot = -396384.1962 BOND = 1403.8563 ANGLE = 3686.0416 DIHED = 5419.0675 1-4 NB = 1774.7982 1-4 EEL = 24335.4886 VDWAALS = 52124.3656 EELEC = -485127.8140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3270E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 348299.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318027.2310 EKtot = 77915.7081 EPtot = -395942.9391 BOND = 1438.1457 ANGLE = 3715.5464 DIHED = 5387.8322 1-4 NB = 1771.0744 1-4 EEL = 24345.8172 VDWAALS = 52403.8134 EELEC = -485005.1684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5599E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 348300.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -318029.3139 EKtot = 78507.1821 EPtot = -396536.4961 BOND = 1320.7979 ANGLE = 3682.8333 DIHED = 5393.6154 1-4 NB = 1788.0156 1-4 EEL = 24419.1214 VDWAALS = 52432.4312 EELEC = -485573.3108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8768E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 348301.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318028.1020 EKtot = 78282.0970 EPtot = -396310.1990 BOND = 1354.6612 ANGLE = 3743.0561 DIHED = 5413.5851 1-4 NB = 1802.3322 1-4 EEL = 24374.1282 VDWAALS = 52000.5960 EELEC = -484998.5577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7307E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 348302.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318026.4445 EKtot = 77900.6565 EPtot = -395927.1009 BOND = 1428.4051 ANGLE = 3697.2936 DIHED = 5407.5474 1-4 NB = 1801.2276 1-4 EEL = 24378.8101 VDWAALS = 52464.8680 EELEC = -485105.2526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6617E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 348303.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318028.0207 EKtot = 78193.1875 EPtot = -396221.2082 BOND = 1372.8000 ANGLE = 3738.9103 DIHED = 5395.9229 1-4 NB = 1818.7806 1-4 EEL = 24457.6424 VDWAALS = 52745.0954 EELEC = -485750.3599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5751E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 348304.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318026.8975 EKtot = 78199.2457 EPtot = -396226.1432 BOND = 1434.2023 ANGLE = 3766.6094 DIHED = 5407.7188 1-4 NB = 1799.8493 1-4 EEL = 24358.5594 VDWAALS = 52912.0216 EELEC = -485905.1040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2045E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 348305.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318027.7589 EKtot = 78295.4371 EPtot = -396323.1960 BOND = 1431.4617 ANGLE = 3698.4841 DIHED = 5372.1036 1-4 NB = 1810.6710 1-4 EEL = 24365.5037 VDWAALS = 52729.6131 EELEC = -485731.0332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7483E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 348306.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318026.8713 EKtot = 78288.8758 EPtot = -396315.7470 BOND = 1404.9780 ANGLE = 3758.8702 DIHED = 5384.6148 1-4 NB = 1774.1394 1-4 EEL = 24354.0611 VDWAALS = 51812.1558 EELEC = -484804.5661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 348307.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318027.5568 EKtot = 78090.8041 EPtot = -396118.3609 BOND = 1374.8237 ANGLE = 3674.3425 DIHED = 5358.2486 1-4 NB = 1773.4467 1-4 EEL = 24415.6688 VDWAALS = 52632.6316 EELEC = -485347.5228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6673E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 348308.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318028.3383 EKtot = 78110.8143 EPtot = -396139.1526 BOND = 1431.4187 ANGLE = 3647.2711 DIHED = 5424.6335 1-4 NB = 1762.6201 1-4 EEL = 24327.8508 VDWAALS = 52266.3452 EELEC = -484999.2919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 348309.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318025.1652 EKtot = 77944.6130 EPtot = -395969.7782 BOND = 1395.0839 ANGLE = 3775.1692 DIHED = 5380.5218 1-4 NB = 1789.6034 1-4 EEL = 24352.7837 VDWAALS = 52048.2651 EELEC = -484711.2053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 348310.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318028.7510 EKtot = 78405.0873 EPtot = -396433.8383 BOND = 1379.4469 ANGLE = 3700.8018 DIHED = 5399.2761 1-4 NB = 1805.4187 1-4 EEL = 24445.0601 VDWAALS = 52758.0300 EELEC = -485921.8720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 348311.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318027.5258 EKtot = 78239.4529 EPtot = -396266.9787 BOND = 1386.6722 ANGLE = 3689.2645 DIHED = 5420.0890 1-4 NB = 1766.1792 1-4 EEL = 24345.7247 VDWAALS = 52168.0736 EELEC = -485042.9819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 348312.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318027.9667 EKtot = 78223.9107 EPtot = -396251.8774 BOND = 1422.0366 ANGLE = 3744.4892 DIHED = 5378.7773 1-4 NB = 1788.4901 1-4 EEL = 24337.4975 VDWAALS = 52329.8785 EELEC = -485253.0466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 348313.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318027.1736 EKtot = 78064.7909 EPtot = -396091.9645 BOND = 1358.0002 ANGLE = 3697.2734 DIHED = 5387.2940 1-4 NB = 1807.0055 1-4 EEL = 24387.9789 VDWAALS = 52049.4451 EELEC = -484778.9617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 348314.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318028.5521 EKtot = 78364.9626 EPtot = -396393.5147 BOND = 1437.4893 ANGLE = 3694.7482 DIHED = 5445.0238 1-4 NB = 1796.1827 1-4 EEL = 24406.2515 VDWAALS = 52599.0869 EELEC = -485772.2972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8631E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 348315.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318025.4394 EKtot = 78104.6922 EPtot = -396130.1316 BOND = 1373.4330 ANGLE = 3721.9196 DIHED = 5441.1430 1-4 NB = 1794.6689 1-4 EEL = 24382.3159 VDWAALS = 51553.8020 EELEC = -484397.4140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 348316.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318027.3110 EKtot = 78173.3316 EPtot = -396200.6425 BOND = 1394.6079 ANGLE = 3717.0873 DIHED = 5432.9611 1-4 NB = 1821.3284 1-4 EEL = 24372.6697 VDWAALS = 52603.7066 EELEC = -485543.0036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9296E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 348317.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318026.0928 EKtot = 78205.8754 EPtot = -396231.9682 BOND = 1418.6544 ANGLE = 3690.8840 DIHED = 5460.3951 1-4 NB = 1792.0146 1-4 EEL = 24391.7690 VDWAALS = 52517.0570 EELEC = -485502.7422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9368E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 348318.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318027.7489 EKtot = 78397.2304 EPtot = -396424.9793 BOND = 1391.6490 ANGLE = 3763.6078 DIHED = 5401.1406 1-4 NB = 1779.0204 1-4 EEL = 24384.7058 VDWAALS = 52377.7360 EELEC = -485522.8389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3329E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 348319.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318026.0822 EKtot = 78335.5103 EPtot = -396361.5926 BOND = 1377.8217 ANGLE = 3777.4291 DIHED = 5429.8030 1-4 NB = 1765.8310 1-4 EEL = 24341.9675 VDWAALS = 52454.8759 EELEC = -485509.3208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1788E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 348320.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318026.8412 EKtot = 78170.2636 EPtot = -396197.1048 BOND = 1378.1589 ANGLE = 3693.2529 DIHED = 5426.0269 1-4 NB = 1784.0764 1-4 EEL = 24337.0886 VDWAALS = 52175.3460 EELEC = -484991.0545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7676E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 348321.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318026.6558 EKtot = 78428.2342 EPtot = -396454.8900 BOND = 1375.6842 ANGLE = 3781.6252 DIHED = 5432.3938 1-4 NB = 1792.7214 1-4 EEL = 24385.0463 VDWAALS = 52770.7771 EELEC = -485993.1380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 348322.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318026.7930 EKtot = 78134.3239 EPtot = -396161.1169 BOND = 1409.9205 ANGLE = 3702.2698 DIHED = 5417.6184 1-4 NB = 1809.4618 1-4 EEL = 24354.0754 VDWAALS = 52017.8211 EELEC = -484872.2840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7949E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 348323.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318027.7788 EKtot = 78138.8199 EPtot = -396166.5987 BOND = 1443.3190 ANGLE = 3753.3022 DIHED = 5401.6508 1-4 NB = 1773.3690 1-4 EEL = 24367.6403 VDWAALS = 52313.8501 EELEC = -485219.7300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8975E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 348324.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318027.7895 EKtot = 78052.2174 EPtot = -396080.0069 BOND = 1432.6964 ANGLE = 3717.9286 DIHED = 5383.6113 1-4 NB = 1814.0620 1-4 EEL = 24374.1439 VDWAALS = 52369.4536 EELEC = -485171.9028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8592E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 348325.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -318028.1815 EKtot = 78601.8004 EPtot = -396629.9819 BOND = 1406.0872 ANGLE = 3702.9398 DIHED = 5415.7385 1-4 NB = 1790.5020 1-4 EEL = 24356.3878 VDWAALS = 52232.6003 EELEC = -485534.2376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 348326.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318028.0806 EKtot = 78294.1856 EPtot = -396322.2662 BOND = 1417.3461 ANGLE = 3680.7576 DIHED = 5395.2260 1-4 NB = 1827.2642 1-4 EEL = 24389.3239 VDWAALS = 52416.4774 EELEC = -485448.6615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7702E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 348327.000 TEMP(K) = 300.22 PRESS = 0.0 Etot = -318026.5232 EKtot = 77756.1485 EPtot = -395782.6717 BOND = 1416.9207 ANGLE = 3736.8051 DIHED = 5418.5063 1-4 NB = 1776.6135 1-4 EEL = 24325.9305 VDWAALS = 52164.7026 EELEC = -484622.1503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8026E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 348328.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318026.5598 EKtot = 78302.4116 EPtot = -396328.9714 BOND = 1385.1008 ANGLE = 3699.6655 DIHED = 5405.2819 1-4 NB = 1782.3270 1-4 EEL = 24399.8041 VDWAALS = 52878.0938 EELEC = -485879.2445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 348329.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318026.4485 EKtot = 78261.5579 EPtot = -396288.0064 BOND = 1470.4108 ANGLE = 3690.8769 DIHED = 5400.0157 1-4 NB = 1770.5386 1-4 EEL = 24374.0501 VDWAALS = 52254.8442 EELEC = -485248.7427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7617E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 348330.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318026.8941 EKtot = 78406.5763 EPtot = -396433.4704 BOND = 1429.1051 ANGLE = 3697.2225 DIHED = 5424.6211 1-4 NB = 1771.2377 1-4 EEL = 24289.7832 VDWAALS = 53002.0727 EELEC = -486047.5128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5817E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 348331.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318025.7581 EKtot = 78194.4524 EPtot = -396220.2104 BOND = 1410.3694 ANGLE = 3789.1177 DIHED = 5410.7671 1-4 NB = 1783.0266 1-4 EEL = 24354.5171 VDWAALS = 52720.9427 EELEC = -485688.9510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6352E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 348332.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318026.0481 EKtot = 78103.7052 EPtot = -396129.7533 BOND = 1446.6234 ANGLE = 3722.2967 DIHED = 5404.7706 1-4 NB = 1815.2966 1-4 EEL = 24406.1984 VDWAALS = 52713.7203 EELEC = -485638.6592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5341E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 348333.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318027.7407 EKtot = 78158.8047 EPtot = -396186.5454 BOND = 1415.6690 ANGLE = 3698.6803 DIHED = 5363.3296 1-4 NB = 1801.4307 1-4 EEL = 24314.8345 VDWAALS = 52439.4319 EELEC = -485219.9214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 348334.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318026.5384 EKtot = 78089.7889 EPtot = -396116.3273 BOND = 1338.3336 ANGLE = 3804.0959 DIHED = 5401.4687 1-4 NB = 1791.4093 1-4 EEL = 24418.6041 VDWAALS = 52048.5491 EELEC = -484918.7880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 348335.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318025.2747 EKtot = 78127.2980 EPtot = -396152.5726 BOND = 1386.0881 ANGLE = 3749.8108 DIHED = 5384.7092 1-4 NB = 1799.7052 1-4 EEL = 24381.3733 VDWAALS = 52454.3206 EELEC = -485308.5798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3213E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 348336.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318026.6509 EKtot = 78179.6273 EPtot = -396206.2783 BOND = 1404.5200 ANGLE = 3732.1051 DIHED = 5368.7427 1-4 NB = 1780.4435 1-4 EEL = 24345.3055 VDWAALS = 52211.8669 EELEC = -485049.2619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 348337.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318027.0193 EKtot = 78035.2385 EPtot = -396062.2578 BOND = 1432.1143 ANGLE = 3686.7084 DIHED = 5408.8129 1-4 NB = 1792.3346 1-4 EEL = 24389.4178 VDWAALS = 52252.3228 EELEC = -485023.9687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3335E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 348338.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318028.1099 EKtot = 78009.6913 EPtot = -396037.8011 BOND = 1403.7132 ANGLE = 3679.0362 DIHED = 5372.8834 1-4 NB = 1799.8794 1-4 EEL = 24373.6159 VDWAALS = 52571.5155 EELEC = -485238.4446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9574E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 348339.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318028.7366 EKtot = 78288.1302 EPtot = -396316.8668 BOND = 1351.9899 ANGLE = 3736.6566 DIHED = 5425.8715 1-4 NB = 1762.9680 1-4 EEL = 24360.8808 VDWAALS = 52992.1643 EELEC = -485947.3979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 348340.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318026.2266 EKtot = 77947.3035 EPtot = -395973.5301 BOND = 1435.9639 ANGLE = 3691.0728 DIHED = 5403.0753 1-4 NB = 1807.9409 1-4 EEL = 24308.9262 VDWAALS = 52863.7963 EELEC = -485484.3055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 348341.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318025.5978 EKtot = 77931.3163 EPtot = -395956.9141 BOND = 1414.3795 ANGLE = 3683.8496 DIHED = 5418.2106 1-4 NB = 1769.7069 1-4 EEL = 24290.9509 VDWAALS = 52444.9644 EELEC = -484978.9761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6404E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 348342.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318026.3075 EKtot = 78192.6822 EPtot = -396218.9898 BOND = 1364.8334 ANGLE = 3674.5860 DIHED = 5391.1329 1-4 NB = 1777.7460 1-4 EEL = 24363.9273 VDWAALS = 52523.0384 EELEC = -485314.2537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6526E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 348343.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318029.3990 EKtot = 78105.8574 EPtot = -396135.2564 BOND = 1395.1251 ANGLE = 3672.1646 DIHED = 5425.2064 1-4 NB = 1813.9379 1-4 EEL = 24387.1867 VDWAALS = 52252.3910 EELEC = -485081.2680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9515E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 348344.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318026.8098 EKtot = 78115.2807 EPtot = -396142.0905 BOND = 1412.4771 ANGLE = 3653.0534 DIHED = 5417.9889 1-4 NB = 1797.4497 1-4 EEL = 24350.3945 VDWAALS = 51945.8943 EELEC = -484719.3484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2576E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 348345.000 TEMP(K) = 299.89 PRESS = 0.0 Etot = -318025.6134 EKtot = 77669.7596 EPtot = -395695.3729 BOND = 1398.5439 ANGLE = 3718.3374 DIHED = 5400.1851 1-4 NB = 1759.3115 1-4 EEL = 24357.7091 VDWAALS = 51773.6789 EELEC = -484103.1389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4423E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 348346.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318026.6425 EKtot = 78117.6766 EPtot = -396144.3191 BOND = 1382.2718 ANGLE = 3693.1954 DIHED = 5401.3901 1-4 NB = 1790.9380 1-4 EEL = 24385.6202 VDWAALS = 52687.3641 EELEC = -485485.0987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2298E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 348347.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318026.5210 EKtot = 78427.2830 EPtot = -396453.8040 BOND = 1427.8873 ANGLE = 3729.3216 DIHED = 5407.3049 1-4 NB = 1793.2444 1-4 EEL = 24427.5910 VDWAALS = 52591.1619 EELEC = -485830.3151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 348348.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318027.3880 EKtot = 78043.3570 EPtot = -396070.7450 BOND = 1420.6527 ANGLE = 3679.2956 DIHED = 5412.0644 1-4 NB = 1794.7298 1-4 EEL = 24364.3128 VDWAALS = 52423.8096 EELEC = -485165.6100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3838E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 348349.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318027.2595 EKtot = 78020.7607 EPtot = -396048.0202 BOND = 1353.6723 ANGLE = 3671.8562 DIHED = 5473.9048 1-4 NB = 1775.8292 1-4 EEL = 24368.4797 VDWAALS = 52437.2300 EELEC = -485128.9924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5536E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 348350.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318026.6731 EKtot = 78060.4382 EPtot = -396087.1113 BOND = 1353.6977 ANGLE = 3686.0123 DIHED = 5427.1576 1-4 NB = 1799.9413 1-4 EEL = 24429.1788 VDWAALS = 52696.9873 EELEC = -485480.0863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 348351.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318026.3187 EKtot = 78121.3433 EPtot = -396147.6620 BOND = 1396.5995 ANGLE = 3802.1064 DIHED = 5412.3331 1-4 NB = 1772.6690 1-4 EEL = 24284.5255 VDWAALS = 52495.3453 EELEC = -485311.2408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8669E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 348352.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -318027.5207 EKtot = 78474.6070 EPtot = -396502.1277 BOND = 1397.5226 ANGLE = 3732.4545 DIHED = 5379.1367 1-4 NB = 1786.5395 1-4 EEL = 24312.5160 VDWAALS = 52805.6320 EELEC = -485915.9290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6671E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 348353.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318026.9403 EKtot = 78361.2010 EPtot = -396388.1414 BOND = 1395.8022 ANGLE = 3703.4194 DIHED = 5388.2584 1-4 NB = 1791.2523 1-4 EEL = 24422.7588 VDWAALS = 52473.7943 EELEC = -485563.4267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9129E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 348354.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318027.1014 EKtot = 78241.7425 EPtot = -396268.8439 BOND = 1392.8099 ANGLE = 3707.9167 DIHED = 5407.1133 1-4 NB = 1786.8118 1-4 EEL = 24411.8875 VDWAALS = 52417.0635 EELEC = -485392.4467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 348355.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -318028.2471 EKtot = 78487.6173 EPtot = -396515.8644 BOND = 1395.0445 ANGLE = 3716.4337 DIHED = 5409.0020 1-4 NB = 1786.8320 1-4 EEL = 24356.0979 VDWAALS = 52888.2469 EELEC = -486067.5214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1744E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 348356.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318025.8389 EKtot = 77897.4458 EPtot = -395923.2848 BOND = 1382.2504 ANGLE = 3714.7144 DIHED = 5408.7379 1-4 NB = 1778.5983 1-4 EEL = 24373.7959 VDWAALS = 52296.3652 EELEC = -484877.7468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 348357.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318027.7651 EKtot = 78247.4302 EPtot = -396275.1953 BOND = 1329.2183 ANGLE = 3784.7693 DIHED = 5402.3286 1-4 NB = 1818.5478 1-4 EEL = 24445.4144 VDWAALS = 52836.1201 EELEC = -485891.5937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 348358.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318027.7464 EKtot = 78248.7465 EPtot = -396276.4929 BOND = 1416.0755 ANGLE = 3755.7970 DIHED = 5389.7243 1-4 NB = 1762.5108 1-4 EEL = 24327.3781 VDWAALS = 52613.0458 EELEC = -485541.0243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7775E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 348359.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318027.6794 EKtot = 77952.8555 EPtot = -395980.5350 BOND = 1416.9310 ANGLE = 3666.1416 DIHED = 5415.9615 1-4 NB = 1790.9566 1-4 EEL = 24416.1035 VDWAALS = 51884.7177 EELEC = -484571.3468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8496E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 348360.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318026.6479 EKtot = 78220.5998 EPtot = -396247.2477 BOND = 1356.1293 ANGLE = 3715.5076 DIHED = 5349.6496 1-4 NB = 1804.0697 1-4 EEL = 24411.6835 VDWAALS = 52530.3369 EELEC = -485414.6243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5123E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 348361.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318028.2886 EKtot = 77902.2452 EPtot = -395930.5338 BOND = 1420.5452 ANGLE = 3659.1198 DIHED = 5390.5813 1-4 NB = 1792.5175 1-4 EEL = 24390.5070 VDWAALS = 52829.5317 EELEC = -485413.3364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 348362.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318026.0394 EKtot = 78161.6828 EPtot = -396187.7222 BOND = 1414.0841 ANGLE = 3753.7783 DIHED = 5361.9881 1-4 NB = 1798.8762 1-4 EEL = 24389.6230 VDWAALS = 52219.6977 EELEC = -485125.7696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7302E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 348363.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318028.7463 EKtot = 78137.2381 EPtot = -396165.9844 BOND = 1367.6935 ANGLE = 3692.1071 DIHED = 5369.7207 1-4 NB = 1795.2122 1-4 EEL = 24355.6810 VDWAALS = 52561.7138 EELEC = -485308.1128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2840E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 348364.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318027.3106 EKtot = 78096.1939 EPtot = -396123.5045 BOND = 1369.1989 ANGLE = 3672.3090 DIHED = 5429.4529 1-4 NB = 1774.1981 1-4 EEL = 24365.8604 VDWAALS = 52978.6805 EELEC = -485713.2043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2845E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 348365.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -318027.0765 EKtot = 77741.5422 EPtot = -395768.6187 BOND = 1367.0688 ANGLE = 3715.5677 DIHED = 5376.2405 1-4 NB = 1810.2387 1-4 EEL = 24430.5009 VDWAALS = 52161.6814 EELEC = -484629.9169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7243E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 348366.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318026.3712 EKtot = 78046.0042 EPtot = -396072.3754 BOND = 1439.2349 ANGLE = 3662.7220 DIHED = 5409.7191 1-4 NB = 1788.4336 1-4 EEL = 24421.4762 VDWAALS = 52121.4938 EELEC = -484915.4550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5159E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 348367.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318029.1428 EKtot = 78286.8132 EPtot = -396315.9560 BOND = 1388.0592 ANGLE = 3656.0998 DIHED = 5442.4580 1-4 NB = 1789.2701 1-4 EEL = 24335.6997 VDWAALS = 52632.5919 EELEC = -485560.1348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 348368.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318028.0094 EKtot = 78214.5937 EPtot = -396242.6031 BOND = 1399.2613 ANGLE = 3654.4097 DIHED = 5416.8064 1-4 NB = 1785.2037 1-4 EEL = 24361.8051 VDWAALS = 52040.4124 EELEC = -484900.5017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 348369.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318027.6484 EKtot = 78010.8223 EPtot = -396038.4707 BOND = 1363.8513 ANGLE = 3622.5258 DIHED = 5380.7291 1-4 NB = 1808.9863 1-4 EEL = 24345.2603 VDWAALS = 52156.0362 EELEC = -484715.8597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9124E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 348370.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318027.1542 EKtot = 77997.8900 EPtot = -396025.0443 BOND = 1370.4451 ANGLE = 3684.3249 DIHED = 5409.4495 1-4 NB = 1768.9171 1-4 EEL = 24307.9010 VDWAALS = 51953.4636 EELEC = -484519.5454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6781E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 348371.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318027.3519 EKtot = 78008.1748 EPtot = -396035.5267 BOND = 1389.2229 ANGLE = 3710.2814 DIHED = 5444.8027 1-4 NB = 1771.4587 1-4 EEL = 24329.2116 VDWAALS = 53067.6646 EELEC = -485748.1686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7635E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 348372.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318026.8799 EKtot = 77931.1662 EPtot = -395958.0461 BOND = 1398.4022 ANGLE = 3717.7344 DIHED = 5370.1440 1-4 NB = 1780.6661 1-4 EEL = 24386.7568 VDWAALS = 51841.5295 EELEC = -484453.2791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3816E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 348373.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318027.1443 EKtot = 78129.1167 EPtot = -396156.2610 BOND = 1377.9798 ANGLE = 3773.3899 DIHED = 5393.5680 1-4 NB = 1829.2830 1-4 EEL = 24403.9261 VDWAALS = 52923.5003 EELEC = -485857.9081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 348374.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318027.6181 EKtot = 78069.9806 EPtot = -396097.5987 BOND = 1383.2861 ANGLE = 3750.4379 DIHED = 5411.6545 1-4 NB = 1778.7922 1-4 EEL = 24360.9122 VDWAALS = 52395.6021 EELEC = -485178.2836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8952E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 348375.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318026.6164 EKtot = 77991.5698 EPtot = -396018.1862 BOND = 1385.6130 ANGLE = 3737.0924 DIHED = 5407.9700 1-4 NB = 1766.3373 1-4 EEL = 24326.7885 VDWAALS = 52091.3068 EELEC = -484733.2942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 348376.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318027.2854 EKtot = 77959.6629 EPtot = -395986.9483 BOND = 1334.2712 ANGLE = 3812.7080 DIHED = 5412.5920 1-4 NB = 1788.0644 1-4 EEL = 24291.9154 VDWAALS = 52454.0716 EELEC = -485080.5709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 348377.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318028.0793 EKtot = 77944.3584 EPtot = -395972.4377 BOND = 1366.5473 ANGLE = 3729.2811 DIHED = 5412.2418 1-4 NB = 1799.1941 1-4 EEL = 24382.1511 VDWAALS = 52587.1767 EELEC = -485249.0298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7119E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 348378.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318028.2593 EKtot = 78125.8816 EPtot = -396154.1409 BOND = 1330.8027 ANGLE = 3676.0258 DIHED = 5401.0005 1-4 NB = 1816.8264 1-4 EEL = 24392.8350 VDWAALS = 52652.4196 EELEC = -485424.0510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 348379.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318029.1018 EKtot = 78220.5400 EPtot = -396249.6418 BOND = 1397.0431 ANGLE = 3729.0758 DIHED = 5437.1641 1-4 NB = 1809.0603 1-4 EEL = 24394.7536 VDWAALS = 52374.5300 EELEC = -485391.2686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 348380.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318027.9494 EKtot = 78242.7511 EPtot = -396270.7005 BOND = 1402.1203 ANGLE = 3701.0698 DIHED = 5460.3305 1-4 NB = 1803.1834 1-4 EEL = 24420.1473 VDWAALS = 52114.6911 EELEC = -485172.2428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 348381.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318026.7334 EKtot = 77942.4738 EPtot = -395969.2072 BOND = 1359.1969 ANGLE = 3762.9130 DIHED = 5453.1139 1-4 NB = 1785.7366 1-4 EEL = 24374.3731 VDWAALS = 53108.9106 EELEC = -485813.4513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 348382.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318027.6016 EKtot = 78091.3950 EPtot = -396118.9966 BOND = 1371.2154 ANGLE = 3671.9019 DIHED = 5442.6646 1-4 NB = 1803.6289 1-4 EEL = 24396.4278 VDWAALS = 52228.5810 EELEC = -485033.4162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3352E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 348383.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318028.9859 EKtot = 78313.0046 EPtot = -396341.9905 BOND = 1362.5286 ANGLE = 3730.1721 DIHED = 5407.0321 1-4 NB = 1782.0089 1-4 EEL = 24408.4440 VDWAALS = 52370.5727 EELEC = -485402.7489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3855E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 348384.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318030.1693 EKtot = 78301.6028 EPtot = -396331.7721 BOND = 1405.3098 ANGLE = 3663.4569 DIHED = 5397.6158 1-4 NB = 1813.5612 1-4 EEL = 24482.0613 VDWAALS = 52762.4292 EELEC = -485856.2063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 348385.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318028.6979 EKtot = 78271.2976 EPtot = -396299.9956 BOND = 1421.1425 ANGLE = 3691.0376 DIHED = 5445.2255 1-4 NB = 1814.1000 1-4 EEL = 24429.4046 VDWAALS = 52797.4118 EELEC = -485898.3177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 348386.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -318028.3503 EKtot = 78437.2769 EPtot = -396465.6272 BOND = 1456.5236 ANGLE = 3709.0361 DIHED = 5416.6544 1-4 NB = 1763.5117 1-4 EEL = 24368.1606 VDWAALS = 51759.4192 EELEC = -484938.9329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2057E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 348387.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318027.5126 EKtot = 78031.3472 EPtot = -396058.8598 BOND = 1383.2057 ANGLE = 3728.9519 DIHED = 5443.4908 1-4 NB = 1797.0657 1-4 EEL = 24361.6280 VDWAALS = 51911.4636 EELEC = -484684.6654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 348388.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318027.9269 EKtot = 77909.3389 EPtot = -395937.2659 BOND = 1429.1328 ANGLE = 3687.7869 DIHED = 5377.7591 1-4 NB = 1788.8980 1-4 EEL = 24411.6599 VDWAALS = 52336.1811 EELEC = -484968.6838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 348389.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318028.7523 EKtot = 78185.0787 EPtot = -396213.8310 BOND = 1401.4994 ANGLE = 3729.9293 DIHED = 5409.4081 1-4 NB = 1787.6554 1-4 EEL = 24371.6050 VDWAALS = 52214.5713 EELEC = -485128.4995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 348390.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318028.2562 EKtot = 78321.7021 EPtot = -396349.9583 BOND = 1310.4362 ANGLE = 3746.2590 DIHED = 5381.4084 1-4 NB = 1802.9554 1-4 EEL = 24409.2337 VDWAALS = 52658.8144 EELEC = -485659.0653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 348391.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318028.5965 EKtot = 77849.9068 EPtot = -395878.5033 BOND = 1376.7948 ANGLE = 3781.7671 DIHED = 5393.2639 1-4 NB = 1763.3051 1-4 EEL = 24300.8508 VDWAALS = 51819.1182 EELEC = -484313.6032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 348392.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318026.9984 EKtot = 77857.5987 EPtot = -395884.5971 BOND = 1365.3974 ANGLE = 3781.2710 DIHED = 5385.5375 1-4 NB = 1794.3354 1-4 EEL = 24433.9266 VDWAALS = 52168.7476 EELEC = -484813.8125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 348393.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318028.4124 EKtot = 78287.2648 EPtot = -396315.6771 BOND = 1431.9003 ANGLE = 3769.9241 DIHED = 5410.6071 1-4 NB = 1792.1070 1-4 EEL = 24356.6632 VDWAALS = 52633.5368 EELEC = -485710.4156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7573E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 348394.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318027.7530 EKtot = 77800.2386 EPtot = -395827.9917 BOND = 1493.7923 ANGLE = 3691.1206 DIHED = 5384.0471 1-4 NB = 1769.3873 1-4 EEL = 24355.8450 VDWAALS = 52238.8996 EELEC = -484761.0836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7838E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 348395.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318026.9603 EKtot = 78149.3867 EPtot = -396176.3470 BOND = 1429.3738 ANGLE = 3640.1139 DIHED = 5411.2913 1-4 NB = 1787.3519 1-4 EEL = 24385.8247 VDWAALS = 52261.4853 EELEC = -485091.7879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9066E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 348396.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318027.7787 EKtot = 78266.8345 EPtot = -396294.6131 BOND = 1378.4742 ANGLE = 3802.0309 DIHED = 5402.4117 1-4 NB = 1805.7776 1-4 EEL = 24383.1840 VDWAALS = 52185.8884 EELEC = -485252.3798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 348397.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318028.6455 EKtot = 78232.4718 EPtot = -396261.1173 BOND = 1415.6727 ANGLE = 3696.5637 DIHED = 5342.8081 1-4 NB = 1807.0921 1-4 EEL = 24334.4808 VDWAALS = 51952.2943 EELEC = -484810.0291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 348398.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318027.5353 EKtot = 78209.8152 EPtot = -396237.3505 BOND = 1395.0030 ANGLE = 3753.6537 DIHED = 5433.6897 1-4 NB = 1768.0743 1-4 EEL = 24380.3076 VDWAALS = 52941.0637 EELEC = -485909.1425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 348399.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318028.7644 EKtot = 78429.8961 EPtot = -396458.6605 BOND = 1393.2065 ANGLE = 3728.5417 DIHED = 5399.5915 1-4 NB = 1800.8495 1-4 EEL = 24393.6491 VDWAALS = 52744.0957 EELEC = -485918.5945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 348400.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318028.3014 EKtot = 78295.5193 EPtot = -396323.8207 BOND = 1424.8687 ANGLE = 3727.6728 DIHED = 5358.4044 1-4 NB = 1781.9601 1-4 EEL = 24350.5490 VDWAALS = 52043.7443 EELEC = -485011.0201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 348401.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -318027.6954 EKtot = 77762.2252 EPtot = -395789.9206 BOND = 1375.4944 ANGLE = 3770.1584 DIHED = 5345.1377 1-4 NB = 1759.3339 1-4 EEL = 24341.1418 VDWAALS = 52248.3397 EELEC = -484629.5266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5776E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 348402.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318028.9135 EKtot = 78336.0699 EPtot = -396364.9834 BOND = 1381.8262 ANGLE = 3702.6256 DIHED = 5403.1952 1-4 NB = 1795.3819 1-4 EEL = 24375.3654 VDWAALS = 52374.2404 EELEC = -485397.6180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 348403.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318028.9231 EKtot = 78245.7145 EPtot = -396274.6376 BOND = 1384.4407 ANGLE = 3718.2719 DIHED = 5404.4195 1-4 NB = 1789.7761 1-4 EEL = 24417.8987 VDWAALS = 52611.0295 EELEC = -485600.4741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8396E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 348404.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318026.7070 EKtot = 78241.8547 EPtot = -396268.5617 BOND = 1428.6597 ANGLE = 3759.9154 DIHED = 5428.6989 1-4 NB = 1777.5732 1-4 EEL = 24303.8179 VDWAALS = 52388.6123 EELEC = -485355.8392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 348405.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318026.9738 EKtot = 77870.0745 EPtot = -395897.0482 BOND = 1374.1878 ANGLE = 3716.4279 DIHED = 5421.0496 1-4 NB = 1822.9691 1-4 EEL = 24376.6430 VDWAALS = 52303.3315 EELEC = -484911.6572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 348406.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318028.5523 EKtot = 78090.4429 EPtot = -396118.9951 BOND = 1401.1973 ANGLE = 3733.0405 DIHED = 5380.7375 1-4 NB = 1788.6083 1-4 EEL = 24342.2860 VDWAALS = 52352.5258 EELEC = -485117.3905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6704E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 348407.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318027.6838 EKtot = 78199.9718 EPtot = -396227.6556 BOND = 1405.0959 ANGLE = 3715.4835 DIHED = 5375.9962 1-4 NB = 1775.9016 1-4 EEL = 24254.9401 VDWAALS = 52482.1560 EELEC = -485237.2290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2583E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 348408.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318028.7511 EKtot = 78115.7915 EPtot = -396144.5426 BOND = 1395.5192 ANGLE = 3702.3798 DIHED = 5376.5331 1-4 NB = 1795.6861 1-4 EEL = 24334.2471 VDWAALS = 53367.5245 EELEC = -486116.4323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 348409.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318028.0974 EKtot = 78335.4457 EPtot = -396363.5432 BOND = 1354.3023 ANGLE = 3695.9343 DIHED = 5368.5567 1-4 NB = 1806.4333 1-4 EEL = 24397.1285 VDWAALS = 52504.0244 EELEC = -485489.9226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 348410.000 TEMP(K) = 300.20 PRESS = 0.0 Etot = -318025.4068 EKtot = 77750.5647 EPtot = -395775.9715 BOND = 1405.0486 ANGLE = 3737.1365 DIHED = 5421.8946 1-4 NB = 1768.2996 1-4 EEL = 24338.0052 VDWAALS = 52148.7731 EELEC = -484595.1291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9702E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 348411.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318027.9114 EKtot = 78244.0488 EPtot = -396271.9601 BOND = 1396.2185 ANGLE = 3638.7816 DIHED = 5400.6931 1-4 NB = 1825.5011 1-4 EEL = 24408.2675 VDWAALS = 53190.9212 EELEC = -486132.3432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8046E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 348412.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -318028.1459 EKtot = 78555.4566 EPtot = -396583.6026 BOND = 1410.5878 ANGLE = 3718.9568 DIHED = 5366.8348 1-4 NB = 1811.2642 1-4 EEL = 24369.0505 VDWAALS = 52751.7895 EELEC = -486012.0862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 348413.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318027.3218 EKtot = 78334.7696 EPtot = -396362.0915 BOND = 1384.7213 ANGLE = 3738.3152 DIHED = 5375.0805 1-4 NB = 1777.6918 1-4 EEL = 24403.1271 VDWAALS = 52414.1386 EELEC = -485455.1659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 348414.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318026.5966 EKtot = 78112.1596 EPtot = -396138.7561 BOND = 1397.2119 ANGLE = 3752.2088 DIHED = 5371.9118 1-4 NB = 1785.9666 1-4 EEL = 24397.7055 VDWAALS = 52045.7739 EELEC = -484889.5349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 348415.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318026.6686 EKtot = 78289.4992 EPtot = -396316.1678 BOND = 1400.9341 ANGLE = 3729.0044 DIHED = 5408.0874 1-4 NB = 1791.0615 1-4 EEL = 24364.6177 VDWAALS = 52505.0109 EELEC = -485514.8838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 348416.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318027.1850 EKtot = 78006.4273 EPtot = -396033.6124 BOND = 1423.9983 ANGLE = 3731.0951 DIHED = 5401.4196 1-4 NB = 1785.0102 1-4 EEL = 24384.1272 VDWAALS = 52015.6885 EELEC = -484774.9513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7720E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 348417.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318028.4974 EKtot = 78078.1233 EPtot = -396106.6208 BOND = 1374.9823 ANGLE = 3717.3643 DIHED = 5446.6774 1-4 NB = 1786.6442 1-4 EEL = 24352.1932 VDWAALS = 52982.2962 EELEC = -485766.7784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8560E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 348418.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318028.3288 EKtot = 78206.0217 EPtot = -396234.3504 BOND = 1446.1537 ANGLE = 3663.1546 DIHED = 5402.5129 1-4 NB = 1815.9356 1-4 EEL = 24434.1938 VDWAALS = 52436.5869 EELEC = -485432.8879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 348419.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318026.8091 EKtot = 78221.3008 EPtot = -396248.1099 BOND = 1446.1452 ANGLE = 3725.7664 DIHED = 5394.9459 1-4 NB = 1798.1553 1-4 EEL = 24366.5515 VDWAALS = 52686.5779 EELEC = -485666.2520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1268E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 348420.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318026.6065 EKtot = 77959.4565 EPtot = -395986.0630 BOND = 1359.8157 ANGLE = 3721.8785 DIHED = 5397.2221 1-4 NB = 1788.1920 1-4 EEL = 24399.3458 VDWAALS = 53068.4078 EELEC = -485720.9249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8194E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 348421.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318027.0493 EKtot = 77966.6306 EPtot = -395993.6799 BOND = 1399.0775 ANGLE = 3744.9563 DIHED = 5396.6498 1-4 NB = 1804.2841 1-4 EEL = 24336.0331 VDWAALS = 51926.3012 EELEC = -484600.9818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6343E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 348422.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318027.9449 EKtot = 78072.1691 EPtot = -396100.1140 BOND = 1416.0439 ANGLE = 3744.3771 DIHED = 5410.6180 1-4 NB = 1772.4089 1-4 EEL = 24337.8192 VDWAALS = 52416.4255 EELEC = -485197.8064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1496E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 348423.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318027.9560 EKtot = 78389.1195 EPtot = -396417.0755 BOND = 1426.9310 ANGLE = 3746.3347 DIHED = 5350.9429 1-4 NB = 1809.9485 1-4 EEL = 24342.5540 VDWAALS = 51878.6797 EELEC = -484972.4663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6999E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 348424.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318027.2072 EKtot = 78267.9589 EPtot = -396295.1661 BOND = 1427.2832 ANGLE = 3741.9752 DIHED = 5369.6169 1-4 NB = 1762.9171 1-4 EEL = 24321.0808 VDWAALS = 52476.9692 EELEC = -485395.0084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1271E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 348425.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318027.3548 EKtot = 78088.9131 EPtot = -396116.2679 BOND = 1393.7772 ANGLE = 3729.1876 DIHED = 5366.3460 1-4 NB = 1805.0946 1-4 EEL = 24326.4938 VDWAALS = 52413.6039 EELEC = -485150.7711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8131E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 348426.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318027.3989 EKtot = 78437.9776 EPtot = -396465.3765 BOND = 1431.2333 ANGLE = 3680.1209 DIHED = 5382.3316 1-4 NB = 1760.1055 1-4 EEL = 24317.7982 VDWAALS = 52292.0940 EELEC = -485329.0601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6119E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 348427.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318026.8402 EKtot = 78168.2136 EPtot = -396195.0538 BOND = 1371.2633 ANGLE = 3723.3605 DIHED = 5384.4721 1-4 NB = 1824.9218 1-4 EEL = 24347.8974 VDWAALS = 52565.4474 EELEC = -485412.4163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 348428.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318028.2074 EKtot = 78045.0859 EPtot = -396073.2933 BOND = 1381.7914 ANGLE = 3694.5658 DIHED = 5403.8142 1-4 NB = 1803.7873 1-4 EEL = 24380.9372 VDWAALS = 52161.4304 EELEC = -484899.6197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6291E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 348429.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318028.1475 EKtot = 78279.0306 EPtot = -396307.1780 BOND = 1359.2697 ANGLE = 3799.1898 DIHED = 5383.5967 1-4 NB = 1787.4647 1-4 EEL = 24362.0379 VDWAALS = 52970.9547 EELEC = -485969.6916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 348430.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318027.0148 EKtot = 78024.2625 EPtot = -396051.2772 BOND = 1380.3845 ANGLE = 3765.5571 DIHED = 5363.1124 1-4 NB = 1780.1312 1-4 EEL = 24393.9483 VDWAALS = 52463.5275 EELEC = -485197.9382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8342E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 348431.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318029.1400 EKtot = 78433.0143 EPtot = -396462.1543 BOND = 1418.4771 ANGLE = 3692.0748 DIHED = 5395.3446 1-4 NB = 1768.1260 1-4 EEL = 24337.4903 VDWAALS = 52461.5775 EELEC = -485535.2445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3187E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 348432.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318028.5305 EKtot = 78391.7330 EPtot = -396420.2635 BOND = 1417.7310 ANGLE = 3781.4322 DIHED = 5422.6767 1-4 NB = 1769.3325 1-4 EEL = 24323.7766 VDWAALS = 52189.3652 EELEC = -485324.5778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8498E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 348433.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318028.1722 EKtot = 78434.6155 EPtot = -396462.7877 BOND = 1386.6004 ANGLE = 3773.4998 DIHED = 5393.4072 1-4 NB = 1841.8858 1-4 EEL = 24428.1381 VDWAALS = 52716.4621 EELEC = -486002.7810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8194E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 348434.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318027.3661 EKtot = 78266.8489 EPtot = -396294.2150 BOND = 1398.1750 ANGLE = 3724.8883 DIHED = 5411.4332 1-4 NB = 1803.1335 1-4 EEL = 24373.9729 VDWAALS = 52784.0882 EELEC = -485789.9060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 348435.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -318027.0298 EKtot = 78501.3777 EPtot = -396528.4075 BOND = 1415.3489 ANGLE = 3692.2395 DIHED = 5403.0466 1-4 NB = 1783.1235 1-4 EEL = 24394.9953 VDWAALS = 52952.6518 EELEC = -486169.8130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9751E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 348436.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318026.6101 EKtot = 78176.0380 EPtot = -396202.6481 BOND = 1402.2084 ANGLE = 3723.2040 DIHED = 5421.9676 1-4 NB = 1796.7393 1-4 EEL = 24302.8837 VDWAALS = 52693.5357 EELEC = -485543.1868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1108E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 348437.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318028.5939 EKtot = 78213.9978 EPtot = -396242.5917 BOND = 1385.2219 ANGLE = 3657.4350 DIHED = 5494.9895 1-4 NB = 1809.4750 1-4 EEL = 24335.5942 VDWAALS = 51866.6832 EELEC = -484791.9906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 348438.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318027.0042 EKtot = 77957.0946 EPtot = -395984.0988 BOND = 1395.9312 ANGLE = 3677.0999 DIHED = 5366.9400 1-4 NB = 1791.1475 1-4 EEL = 24380.5385 VDWAALS = 52625.2295 EELEC = -485220.9853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9112E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 348439.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318026.9103 EKtot = 78403.8444 EPtot = -396430.7547 BOND = 1329.2975 ANGLE = 3668.2394 DIHED = 5372.7080 1-4 NB = 1792.1451 1-4 EEL = 24375.7328 VDWAALS = 53104.3060 EELEC = -486073.1835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2320E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 348440.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318027.9623 EKtot = 78403.2179 EPtot = -396431.1802 BOND = 1432.4915 ANGLE = 3648.6262 DIHED = 5390.5831 1-4 NB = 1802.7164 1-4 EEL = 24364.0485 VDWAALS = 52180.4596 EELEC = -485250.1054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8668E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 348441.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318028.9029 EKtot = 78216.5784 EPtot = -396245.4813 BOND = 1378.1246 ANGLE = 3694.3861 DIHED = 5385.5720 1-4 NB = 1812.7199 1-4 EEL = 24382.4821 VDWAALS = 52302.8011 EELEC = -485201.5671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6199E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 348442.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318028.5807 EKtot = 78273.4376 EPtot = -396302.0183 BOND = 1330.7231 ANGLE = 3678.9356 DIHED = 5366.4821 1-4 NB = 1802.1871 1-4 EEL = 24433.4554 VDWAALS = 53103.7150 EELEC = -486017.5166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5096E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 348443.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318026.8990 EKtot = 77883.6058 EPtot = -395910.5048 BOND = 1355.7548 ANGLE = 3711.3284 DIHED = 5361.9545 1-4 NB = 1805.0473 1-4 EEL = 24383.6548 VDWAALS = 51986.3793 EELEC = -484514.6238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7819E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 348444.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318026.4849 EKtot = 78215.1609 EPtot = -396241.6458 BOND = 1362.6753 ANGLE = 3714.3063 DIHED = 5400.4436 1-4 NB = 1824.4536 1-4 EEL = 24326.0020 VDWAALS = 52317.5655 EELEC = -485187.0921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7209E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 348445.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318025.6545 EKtot = 78016.0442 EPtot = -396041.6987 BOND = 1389.9672 ANGLE = 3676.3188 DIHED = 5412.8811 1-4 NB = 1784.4413 1-4 EEL = 24333.8910 VDWAALS = 52415.4647 EELEC = -485054.6629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 348446.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318027.5323 EKtot = 78328.7778 EPtot = -396356.3100 BOND = 1390.0093 ANGLE = 3782.0997 DIHED = 5398.9345 1-4 NB = 1778.2031 1-4 EEL = 24357.8715 VDWAALS = 52308.6853 EELEC = -485372.1133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8251E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 348447.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318025.8574 EKtot = 77921.4707 EPtot = -395947.3281 BOND = 1400.8601 ANGLE = 3724.9033 DIHED = 5423.0095 1-4 NB = 1787.0379 1-4 EEL = 24359.0731 VDWAALS = 52454.5527 EELEC = -485096.7647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 348448.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318027.1751 EKtot = 77924.8135 EPtot = -395951.9886 BOND = 1381.6433 ANGLE = 3699.6564 DIHED = 5391.8126 1-4 NB = 1812.4294 1-4 EEL = 24399.6549 VDWAALS = 51760.5454 EELEC = -484397.7304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7049E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 348449.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318026.8794 EKtot = 78124.9342 EPtot = -396151.8136 BOND = 1397.1969 ANGLE = 3662.2280 DIHED = 5401.1657 1-4 NB = 1775.6609 1-4 EEL = 24350.3679 VDWAALS = 52258.9141 EELEC = -484997.3471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9792E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 348450.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318028.5325 EKtot = 78298.0151 EPtot = -396326.5476 BOND = 1363.3301 ANGLE = 3700.9669 DIHED = 5377.2944 1-4 NB = 1798.9341 1-4 EEL = 24311.6648 VDWAALS = 52525.2517 EELEC = -485403.9896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 348451.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318027.0469 EKtot = 78037.2594 EPtot = -396064.3063 BOND = 1371.1398 ANGLE = 3683.5605 DIHED = 5412.6827 1-4 NB = 1820.1545 1-4 EEL = 24436.2441 VDWAALS = 52970.9384 EELEC = -485759.0264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2553E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 348452.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318028.2100 EKtot = 78201.6408 EPtot = -396229.8509 BOND = 1372.6803 ANGLE = 3720.2820 DIHED = 5440.6378 1-4 NB = 1787.0011 1-4 EEL = 24338.1055 VDWAALS = 52059.7511 EELEC = -484948.3085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3152E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 348453.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318027.2504 EKtot = 78205.5136 EPtot = -396232.7641 BOND = 1397.5541 ANGLE = 3725.9954 DIHED = 5419.4566 1-4 NB = 1768.2715 1-4 EEL = 24417.7041 VDWAALS = 52247.2897 EELEC = -485209.0353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 348454.000 TEMP(K) = 299.99 PRESS = 0.0 Etot = -318026.5857 EKtot = 77695.6361 EPtot = -395722.2218 BOND = 1385.0943 ANGLE = 3712.7330 DIHED = 5408.5974 1-4 NB = 1786.7893 1-4 EEL = 24382.8153 VDWAALS = 53110.3777 EELEC = -485508.6289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3495E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 348455.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318028.5594 EKtot = 78060.7302 EPtot = -396089.2896 BOND = 1374.1286 ANGLE = 3697.7543 DIHED = 5400.8897 1-4 NB = 1825.3129 1-4 EEL = 24491.2090 VDWAALS = 52609.2059 EELEC = -485487.7900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9785E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 348456.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -318028.1960 EKtot = 78481.7149 EPtot = -396509.9109 BOND = 1401.5595 ANGLE = 3699.9270 DIHED = 5397.5292 1-4 NB = 1821.9052 1-4 EEL = 24393.0994 VDWAALS = 52292.8565 EELEC = -485516.7877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 348457.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318026.7542 EKtot = 78338.5056 EPtot = -396365.2598 BOND = 1348.0549 ANGLE = 3748.8673 DIHED = 5398.4768 1-4 NB = 1761.5418 1-4 EEL = 24304.9189 VDWAALS = 52457.2465 EELEC = -485384.3661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5911E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 348458.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318028.4968 EKtot = 78091.6883 EPtot = -396120.1851 BOND = 1381.3152 ANGLE = 3636.5314 DIHED = 5413.0584 1-4 NB = 1822.4757 1-4 EEL = 24392.4888 VDWAALS = 51965.3926 EELEC = -484731.4473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3302E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 348459.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318027.5865 EKtot = 78231.3218 EPtot = -396258.9083 BOND = 1389.0130 ANGLE = 3742.8352 DIHED = 5438.2046 1-4 NB = 1790.0010 1-4 EEL = 24385.7424 VDWAALS = 52332.0882 EELEC = -485336.7926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3177E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 348460.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318027.6091 EKtot = 77902.7670 EPtot = -395930.3761 BOND = 1439.6511 ANGLE = 3646.4573 DIHED = 5376.0007 1-4 NB = 1800.5959 1-4 EEL = 24371.6944 VDWAALS = 51957.3398 EELEC = -484522.1154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 348461.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318027.0118 EKtot = 78322.9868 EPtot = -396349.9986 BOND = 1437.2408 ANGLE = 3682.9440 DIHED = 5410.6549 1-4 NB = 1792.8018 1-4 EEL = 24408.3071 VDWAALS = 52605.2613 EELEC = -485687.2086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 348462.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318025.1113 EKtot = 78217.4783 EPtot = -396242.5895 BOND = 1407.4085 ANGLE = 3771.8255 DIHED = 5384.1272 1-4 NB = 1807.5085 1-4 EEL = 24334.5128 VDWAALS = 53144.8907 EELEC = -486092.8627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9584E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 348463.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318027.2912 EKtot = 78111.0653 EPtot = -396138.3565 BOND = 1390.8055 ANGLE = 3703.4798 DIHED = 5423.4311 1-4 NB = 1795.1199 1-4 EEL = 24398.7291 VDWAALS = 52546.7355 EELEC = -485396.6575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9097E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 348464.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318026.2002 EKtot = 78224.4074 EPtot = -396250.6077 BOND = 1392.0803 ANGLE = 3779.2116 DIHED = 5453.6740 1-4 NB = 1807.6790 1-4 EEL = 24267.0956 VDWAALS = 52207.3814 EELEC = -485157.7295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4084E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 348465.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318026.7758 EKtot = 78237.2329 EPtot = -396264.0087 BOND = 1362.7445 ANGLE = 3647.7069 DIHED = 5379.3199 1-4 NB = 1833.8250 1-4 EEL = 24364.6684 VDWAALS = 52258.2205 EELEC = -485110.4940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4507E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 348466.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318027.0732 EKtot = 78306.7493 EPtot = -396333.8225 BOND = 1402.1589 ANGLE = 3701.1970 DIHED = 5427.7656 1-4 NB = 1771.3366 1-4 EEL = 24341.2537 VDWAALS = 52170.9476 EELEC = -485148.4819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 348467.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318027.2879 EKtot = 77909.6948 EPtot = -395936.9827 BOND = 1381.2269 ANGLE = 3753.1977 DIHED = 5418.0858 1-4 NB = 1786.9799 1-4 EEL = 24371.2731 VDWAALS = 52634.3752 EELEC = -485282.1214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6233E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 348468.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318027.1882 EKtot = 78204.4970 EPtot = -396231.6852 BOND = 1384.0994 ANGLE = 3718.1772 DIHED = 5373.4508 1-4 NB = 1772.1220 1-4 EEL = 24413.5108 VDWAALS = 51983.7509 EELEC = -484876.7964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 348469.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318027.6446 EKtot = 78032.8116 EPtot = -396060.4562 BOND = 1341.7705 ANGLE = 3781.0212 DIHED = 5430.1221 1-4 NB = 1766.8315 1-4 EEL = 24308.7384 VDWAALS = 52780.4746 EELEC = -485469.4144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1075E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 348470.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318027.1746 EKtot = 78085.4173 EPtot = -396112.5920 BOND = 1424.5708 ANGLE = 3738.3537 DIHED = 5411.4184 1-4 NB = 1822.4831 1-4 EEL = 24401.8863 VDWAALS = 51536.0998 EELEC = -484447.4040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9943E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 348471.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318029.4647 EKtot = 78088.2044 EPtot = -396117.6691 BOND = 1355.3858 ANGLE = 3666.8947 DIHED = 5423.2788 1-4 NB = 1795.1788 1-4 EEL = 24412.0866 VDWAALS = 52594.6450 EELEC = -485365.1387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2727E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 348472.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318026.3957 EKtot = 77921.3836 EPtot = -395947.7793 BOND = 1485.2121 ANGLE = 3722.7701 DIHED = 5403.7484 1-4 NB = 1745.7157 1-4 EEL = 24315.9322 VDWAALS = 52227.5722 EELEC = -484848.7300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 348473.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318028.5511 EKtot = 78348.0525 EPtot = -396376.6036 BOND = 1376.8344 ANGLE = 3758.1163 DIHED = 5374.4504 1-4 NB = 1805.2139 1-4 EEL = 24407.4679 VDWAALS = 52725.4024 EELEC = -485824.0890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5147E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 348474.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318028.0375 EKtot = 77997.2265 EPtot = -396025.2641 BOND = 1365.7025 ANGLE = 3666.0115 DIHED = 5421.5237 1-4 NB = 1830.9654 1-4 EEL = 24433.1076 VDWAALS = 51982.3440 EELEC = -484724.9187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5143E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 348475.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318025.8570 EKtot = 78096.2045 EPtot = -396122.0616 BOND = 1428.4226 ANGLE = 3717.5456 DIHED = 5407.5937 1-4 NB = 1788.9635 1-4 EEL = 24387.7895 VDWAALS = 52506.0667 EELEC = -485358.4430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6137E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 348476.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318028.3561 EKtot = 78252.5450 EPtot = -396280.9012 BOND = 1389.2209 ANGLE = 3721.3701 DIHED = 5380.0906 1-4 NB = 1772.4810 1-4 EEL = 24368.3479 VDWAALS = 53045.5452 EELEC = -485957.9569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7714E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 348477.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318027.7014 EKtot = 78298.1704 EPtot = -396325.8718 BOND = 1355.5536 ANGLE = 3765.1617 DIHED = 5409.5992 1-4 NB = 1782.8434 1-4 EEL = 24408.4593 VDWAALS = 52019.2204 EELEC = -485066.7095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8240E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 348478.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318027.6962 EKtot = 78037.4069 EPtot = -396065.1030 BOND = 1376.9263 ANGLE = 3765.3560 DIHED = 5395.0403 1-4 NB = 1795.5433 1-4 EEL = 24307.0412 VDWAALS = 52461.2355 EELEC = -485166.2455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 348479.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318026.3981 EKtot = 78252.2199 EPtot = -396278.6180 BOND = 1394.1601 ANGLE = 3806.8422 DIHED = 5395.8187 1-4 NB = 1760.3413 1-4 EEL = 24417.7311 VDWAALS = 52644.6395 EELEC = -485698.1509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6612E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 348480.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318027.5078 EKtot = 78228.9085 EPtot = -396256.4163 BOND = 1357.9918 ANGLE = 3799.5838 DIHED = 5411.0213 1-4 NB = 1778.9885 1-4 EEL = 24296.9890 VDWAALS = 52574.7625 EELEC = -485475.7532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5299E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 348481.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318026.9295 EKtot = 78184.9982 EPtot = -396211.9276 BOND = 1382.8801 ANGLE = 3714.5290 DIHED = 5385.1112 1-4 NB = 1797.8896 1-4 EEL = 24385.9792 VDWAALS = 52636.4328 EELEC = -485514.7496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7039E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 348482.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318027.1867 EKtot = 78227.1913 EPtot = -396254.3780 BOND = 1349.9303 ANGLE = 3832.6630 DIHED = 5421.4218 1-4 NB = 1812.4976 1-4 EEL = 24379.3488 VDWAALS = 52546.2924 EELEC = -485596.5318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3785E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 348483.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318026.9860 EKtot = 77967.9697 EPtot = -395994.9557 BOND = 1451.4132 ANGLE = 3766.9920 DIHED = 5390.4486 1-4 NB = 1779.6977 1-4 EEL = 24283.9157 VDWAALS = 52918.7084 EELEC = -485586.1313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 348484.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318027.2075 EKtot = 78135.5014 EPtot = -396162.7089 BOND = 1394.4012 ANGLE = 3828.1719 DIHED = 5386.0631 1-4 NB = 1781.7804 1-4 EEL = 24405.0407 VDWAALS = 52171.8425 EELEC = -485130.0087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6343E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 348485.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318026.8131 EKtot = 78373.8098 EPtot = -396400.6230 BOND = 1403.7547 ANGLE = 3715.3044 DIHED = 5358.4952 1-4 NB = 1808.7996 1-4 EEL = 24407.3005 VDWAALS = 52086.9885 EELEC = -485181.2660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6540E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 348486.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318028.5142 EKtot = 78170.5430 EPtot = -396199.0573 BOND = 1371.6971 ANGLE = 3713.9165 DIHED = 5399.4856 1-4 NB = 1808.2650 1-4 EEL = 24378.2257 VDWAALS = 52574.8714 EELEC = -485445.5186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9711E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 348487.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318027.4226 EKtot = 78220.1663 EPtot = -396247.5889 BOND = 1401.9675 ANGLE = 3770.7504 DIHED = 5405.8422 1-4 NB = 1783.0860 1-4 EEL = 24306.4643 VDWAALS = 52045.4499 EELEC = -484961.1492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 348488.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318026.9880 EKtot = 78072.6518 EPtot = -396099.6398 BOND = 1388.3299 ANGLE = 3816.1377 DIHED = 5387.6324 1-4 NB = 1788.5425 1-4 EEL = 24328.9749 VDWAALS = 52169.0529 EELEC = -484978.3101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 348489.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318028.0460 EKtot = 77963.5353 EPtot = -395991.5813 BOND = 1405.1180 ANGLE = 3747.5090 DIHED = 5340.3678 1-4 NB = 1773.2998 1-4 EEL = 24354.2444 VDWAALS = 52897.5744 EELEC = -485509.6949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9928E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 348490.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318027.6840 EKtot = 78037.4577 EPtot = -396065.1417 BOND = 1419.8707 ANGLE = 3766.7179 DIHED = 5381.1481 1-4 NB = 1752.8296 1-4 EEL = 24301.2909 VDWAALS = 52518.5538 EELEC = -485205.5527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 348491.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318027.7890 EKtot = 78177.1980 EPtot = -396204.9870 BOND = 1419.7224 ANGLE = 3718.3144 DIHED = 5374.9199 1-4 NB = 1752.9060 1-4 EEL = 24266.3491 VDWAALS = 52326.4110 EELEC = -485063.6096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5687E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 348492.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318028.2249 EKtot = 78185.9773 EPtot = -396214.2022 BOND = 1357.9034 ANGLE = 3689.2651 DIHED = 5448.0192 1-4 NB = 1781.2436 1-4 EEL = 24427.6534 VDWAALS = 52492.3278 EELEC = -485410.6148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 348493.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318028.3607 EKtot = 78237.7370 EPtot = -396266.0976 BOND = 1411.3245 ANGLE = 3743.0017 DIHED = 5358.9141 1-4 NB = 1782.6540 1-4 EEL = 24287.3850 VDWAALS = 52620.1223 EELEC = -485469.4993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1006E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 348494.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318025.7821 EKtot = 78007.3435 EPtot = -396033.1256 BOND = 1341.1116 ANGLE = 3677.4249 DIHED = 5417.6705 1-4 NB = 1796.8884 1-4 EEL = 24355.1412 VDWAALS = 52525.1473 EELEC = -485146.5095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 348495.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318026.2343 EKtot = 78368.3328 EPtot = -396394.5671 BOND = 1361.6958 ANGLE = 3703.9680 DIHED = 5405.3106 1-4 NB = 1774.1278 1-4 EEL = 24396.7031 VDWAALS = 52157.4969 EELEC = -485193.8695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9590E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 348496.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318026.6050 EKtot = 77940.0114 EPtot = -395966.6164 BOND = 1427.5925 ANGLE = 3773.0081 DIHED = 5400.7321 1-4 NB = 1780.4056 1-4 EEL = 24353.1554 VDWAALS = 52243.2595 EELEC = -484944.7696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 348497.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318025.7060 EKtot = 77946.2159 EPtot = -395971.9219 BOND = 1448.6602 ANGLE = 3764.1786 DIHED = 5419.9060 1-4 NB = 1776.9729 1-4 EEL = 24311.9160 VDWAALS = 52631.1594 EELEC = -485324.7151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 348498.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318028.0835 EKtot = 78157.1054 EPtot = -396185.1889 BOND = 1424.5980 ANGLE = 3709.7966 DIHED = 5409.8081 1-4 NB = 1761.6007 1-4 EEL = 24367.5914 VDWAALS = 52560.5119 EELEC = -485419.0956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6152E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 348499.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318027.1741 EKtot = 78347.9498 EPtot = -396375.1239 BOND = 1376.6023 ANGLE = 3717.8639 DIHED = 5359.4717 1-4 NB = 1763.5839 1-4 EEL = 24378.9633 VDWAALS = 52176.7444 EELEC = -485148.3534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 348500.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318026.7114 EKtot = 78231.6287 EPtot = -396258.3401 BOND = 1418.2390 ANGLE = 3728.7396 DIHED = 5432.0598 1-4 NB = 1783.6689 1-4 EEL = 24347.2870 VDWAALS = 52681.8056 EELEC = -485650.1401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 348501.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318028.3135 EKtot = 77903.5992 EPtot = -395931.9127 BOND = 1406.5694 ANGLE = 3693.1721 DIHED = 5399.5740 1-4 NB = 1785.9062 1-4 EEL = 24369.1315 VDWAALS = 52288.4148 EELEC = -484874.6807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 348502.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318027.9163 EKtot = 78000.7783 EPtot = -396028.6946 BOND = 1353.0913 ANGLE = 3731.8389 DIHED = 5398.0037 1-4 NB = 1792.1235 1-4 EEL = 24358.2247 VDWAALS = 52747.1143 EELEC = -485409.0911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5060E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 348503.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318025.4196 EKtot = 78011.2345 EPtot = -396036.6541 BOND = 1387.0768 ANGLE = 3800.7168 DIHED = 5383.1665 1-4 NB = 1777.4876 1-4 EEL = 24458.6695 VDWAALS = 52422.6514 EELEC = -485266.4227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2925E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 348504.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318027.4973 EKtot = 78425.8981 EPtot = -396453.3954 BOND = 1375.8288 ANGLE = 3726.3248 DIHED = 5395.2204 1-4 NB = 1810.9109 1-4 EEL = 24422.5949 VDWAALS = 52382.0281 EELEC = -485566.3033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 348505.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318026.3606 EKtot = 78009.2640 EPtot = -396035.6246 BOND = 1385.8794 ANGLE = 3773.1732 DIHED = 5432.6928 1-4 NB = 1781.9160 1-4 EEL = 24395.9221 VDWAALS = 52708.4759 EELEC = -485513.6841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 348506.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318028.3445 EKtot = 78177.3873 EPtot = -396205.7318 BOND = 1385.3458 ANGLE = 3657.7374 DIHED = 5400.0992 1-4 NB = 1788.6447 1-4 EEL = 24429.1542 VDWAALS = 52944.8767 EELEC = -485811.5899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6208E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 348507.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318028.5985 EKtot = 78060.4790 EPtot = -396089.0775 BOND = 1444.6828 ANGLE = 3798.2575 DIHED = 5399.2317 1-4 NB = 1754.8544 1-4 EEL = 24343.6212 VDWAALS = 51670.7732 EELEC = -484500.4983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9492E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 348508.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318027.4098 EKtot = 78214.2912 EPtot = -396241.7011 BOND = 1383.2135 ANGLE = 3758.7061 DIHED = 5406.7904 1-4 NB = 1800.8433 1-4 EEL = 24395.9157 VDWAALS = 52132.3130 EELEC = -485119.4831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4195E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 348509.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318027.1632 EKtot = 78055.2457 EPtot = -396082.4089 BOND = 1416.7925 ANGLE = 3792.5512 DIHED = 5429.9179 1-4 NB = 1790.4027 1-4 EEL = 24329.6913 VDWAALS = 52275.4351 EELEC = -485117.1997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 348510.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318027.6196 EKtot = 78413.9788 EPtot = -396441.5984 BOND = 1372.6482 ANGLE = 3701.8622 DIHED = 5378.7765 1-4 NB = 1790.3876 1-4 EEL = 24344.0398 VDWAALS = 52701.7102 EELEC = -485731.0229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4058E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 348511.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318028.8890 EKtot = 78164.4458 EPtot = -396193.3349 BOND = 1345.3275 ANGLE = 3700.8354 DIHED = 5386.9392 1-4 NB = 1822.8905 1-4 EEL = 24373.2640 VDWAALS = 52228.2921 EELEC = -485050.8835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5874E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 348512.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318027.8283 EKtot = 78090.5525 EPtot = -396118.3808 BOND = 1357.7245 ANGLE = 3685.5387 DIHED = 5389.2483 1-4 NB = 1790.8045 1-4 EEL = 24390.6940 VDWAALS = 52316.7142 EELEC = -485049.1051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 348513.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318027.3725 EKtot = 78016.8124 EPtot = -396044.1849 BOND = 1432.1533 ANGLE = 3652.9363 DIHED = 5433.7913 1-4 NB = 1825.5647 1-4 EEL = 24425.2976 VDWAALS = 52601.2904 EELEC = -485415.2185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6936E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 348514.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318027.2686 EKtot = 78229.4031 EPtot = -396256.6718 BOND = 1425.6388 ANGLE = 3723.0455 DIHED = 5380.2621 1-4 NB = 1800.4731 1-4 EEL = 24328.6959 VDWAALS = 52059.8178 EELEC = -484974.6048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1238E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 348515.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318028.3102 EKtot = 78115.8984 EPtot = -396144.2085 BOND = 1392.9546 ANGLE = 3670.3708 DIHED = 5412.5595 1-4 NB = 1790.2856 1-4 EEL = 24392.3556 VDWAALS = 52721.3084 EELEC = -485524.0429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 348516.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318027.6477 EKtot = 78131.5493 EPtot = -396159.1970 BOND = 1348.6095 ANGLE = 3681.1526 DIHED = 5362.6786 1-4 NB = 1813.9232 1-4 EEL = 24388.9310 VDWAALS = 52443.8272 EELEC = -485198.3191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 348517.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318028.3526 EKtot = 78143.4524 EPtot = -396171.8050 BOND = 1410.9230 ANGLE = 3710.7693 DIHED = 5389.6034 1-4 NB = 1809.5923 1-4 EEL = 24358.7796 VDWAALS = 52005.6672 EELEC = -484857.1398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 348518.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318027.7161 EKtot = 78004.2976 EPtot = -396032.0137 BOND = 1421.9970 ANGLE = 3704.2117 DIHED = 5432.0764 1-4 NB = 1808.1252 1-4 EEL = 24426.3443 VDWAALS = 53095.1696 EELEC = -485919.9379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3659E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 348519.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -318027.6268 EKtot = 78444.3351 EPtot = -396471.9619 BOND = 1398.2403 ANGLE = 3754.5945 DIHED = 5380.3974 1-4 NB = 1787.7977 1-4 EEL = 24349.7037 VDWAALS = 52600.0849 EELEC = -485742.7804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8097E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 348520.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318028.1739 EKtot = 78194.9430 EPtot = -396223.1169 BOND = 1363.9426 ANGLE = 3617.2759 DIHED = 5408.6975 1-4 NB = 1822.2131 1-4 EEL = 24366.7296 VDWAALS = 52637.7257 EELEC = -485439.7013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 348521.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318026.0194 EKtot = 77980.7952 EPtot = -396006.8145 BOND = 1409.8580 ANGLE = 3736.2795 DIHED = 5399.9022 1-4 NB = 1800.8577 1-4 EEL = 24340.8675 VDWAALS = 52512.5391 EELEC = -485207.1186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2210E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 348522.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318025.8243 EKtot = 77961.3350 EPtot = -395987.1593 BOND = 1363.1129 ANGLE = 3776.6573 DIHED = 5379.3084 1-4 NB = 1780.9015 1-4 EEL = 24400.6058 VDWAALS = 52491.3381 EELEC = -485179.0833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8213E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 348523.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318026.6445 EKtot = 78226.7824 EPtot = -396253.4269 BOND = 1328.1356 ANGLE = 3744.3722 DIHED = 5388.1676 1-4 NB = 1816.6169 1-4 EEL = 24466.8375 VDWAALS = 52728.9275 EELEC = -485726.4842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9004E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 348524.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318027.1749 EKtot = 78217.2071 EPtot = -396244.3820 BOND = 1364.9887 ANGLE = 3686.5884 DIHED = 5383.0027 1-4 NB = 1783.7209 1-4 EEL = 24306.7075 VDWAALS = 52651.2399 EELEC = -485420.6300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7672E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 348525.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318028.0676 EKtot = 78161.0852 EPtot = -396189.1527 BOND = 1368.5334 ANGLE = 3687.4102 DIHED = 5343.8105 1-4 NB = 1815.3083 1-4 EEL = 24414.6549 VDWAALS = 52710.1272 EELEC = -485528.9974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5183E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 348526.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318027.7057 EKtot = 78113.4515 EPtot = -396141.1573 BOND = 1371.8484 ANGLE = 3683.8999 DIHED = 5373.8976 1-4 NB = 1777.5036 1-4 EEL = 24374.1932 VDWAALS = 52293.0551 EELEC = -485015.5551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 348527.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318028.7162 EKtot = 78247.5202 EPtot = -396276.2363 BOND = 1372.0777 ANGLE = 3692.9332 DIHED = 5411.5321 1-4 NB = 1768.2457 1-4 EEL = 24337.8537 VDWAALS = 52007.3190 EELEC = -484866.1977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 348528.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318026.5396 EKtot = 77951.5935 EPtot = -395978.1331 BOND = 1320.5180 ANGLE = 3713.3053 DIHED = 5427.6340 1-4 NB = 1814.8099 1-4 EEL = 24396.9149 VDWAALS = 52399.3148 EELEC = -485050.6299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 348529.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318028.1529 EKtot = 78216.0146 EPtot = -396244.1675 BOND = 1341.5996 ANGLE = 3668.2273 DIHED = 5425.2489 1-4 NB = 1791.3542 1-4 EEL = 24442.9196 VDWAALS = 52030.1579 EELEC = -484943.6750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3907E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 348530.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318026.4703 EKtot = 78135.7619 EPtot = -396162.2322 BOND = 1439.2792 ANGLE = 3747.9510 DIHED = 5402.7062 1-4 NB = 1751.3089 1-4 EEL = 24323.1750 VDWAALS = 52422.6092 EELEC = -485249.2618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5861E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 348531.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318027.1902 EKtot = 78101.8185 EPtot = -396129.0087 BOND = 1325.2712 ANGLE = 3778.7281 DIHED = 5400.3496 1-4 NB = 1785.8839 1-4 EEL = 24436.7583 VDWAALS = 52525.1640 EELEC = -485381.1638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3925E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 348532.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -318027.8257 EKtot = 78601.5835 EPtot = -396629.4093 BOND = 1382.2904 ANGLE = 3726.2301 DIHED = 5436.6909 1-4 NB = 1785.8231 1-4 EEL = 24370.2294 VDWAALS = 52036.9414 EELEC = -485367.6146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1853E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 348533.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318026.5655 EKtot = 78094.1841 EPtot = -396120.7497 BOND = 1391.4359 ANGLE = 3723.8350 DIHED = 5405.7389 1-4 NB = 1795.1165 1-4 EEL = 24440.5676 VDWAALS = 52386.7925 EELEC = -485264.2360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 348534.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318028.5968 EKtot = 78127.1244 EPtot = -396155.7212 BOND = 1353.0004 ANGLE = 3733.1406 DIHED = 5408.0322 1-4 NB = 1785.3669 1-4 EEL = 24412.5258 VDWAALS = 52426.2278 EELEC = -485274.0148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8887E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 348535.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318025.6127 EKtot = 78150.6409 EPtot = -396176.2536 BOND = 1419.4498 ANGLE = 3805.7201 DIHED = 5373.8330 1-4 NB = 1767.3932 1-4 EEL = 24314.4056 VDWAALS = 52264.1518 EELEC = -485121.2070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9314E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 348536.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318027.3798 EKtot = 78280.5800 EPtot = -396307.9597 BOND = 1373.8206 ANGLE = 3719.6978 DIHED = 5416.1434 1-4 NB = 1817.8597 1-4 EEL = 24404.0291 VDWAALS = 52507.4013 EELEC = -485546.9117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4211E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 348537.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318026.2496 EKtot = 78189.2783 EPtot = -396215.5278 BOND = 1383.4979 ANGLE = 3796.0121 DIHED = 5468.3903 1-4 NB = 1807.4147 1-4 EEL = 24293.1215 VDWAALS = 52302.6255 EELEC = -485266.5897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7229E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 348538.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318026.3184 EKtot = 78170.3306 EPtot = -396196.6490 BOND = 1418.0481 ANGLE = 3840.1882 DIHED = 5427.1948 1-4 NB = 1768.3555 1-4 EEL = 24269.2128 VDWAALS = 52648.6321 EELEC = -485568.2805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 348539.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318026.8483 EKtot = 78006.5745 EPtot = -396033.4228 BOND = 1386.5318 ANGLE = 3826.1289 DIHED = 5400.5620 1-4 NB = 1754.4148 1-4 EEL = 24315.8100 VDWAALS = 52364.1296 EELEC = -485081.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 348540.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318028.8127 EKtot = 78010.8222 EPtot = -396039.6349 BOND = 1442.8412 ANGLE = 3716.8412 DIHED = 5412.1079 1-4 NB = 1796.5477 1-4 EEL = 24306.4627 VDWAALS = 52684.3209 EELEC = -485398.7565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 348541.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318025.5590 EKtot = 78065.4739 EPtot = -396091.0329 BOND = 1370.0169 ANGLE = 3712.7097 DIHED = 5412.2115 1-4 NB = 1798.5335 1-4 EEL = 24379.5942 VDWAALS = 52674.6841 EELEC = -485438.7828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2007E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 348542.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318028.3196 EKtot = 78271.5692 EPtot = -396299.8888 BOND = 1428.4036 ANGLE = 3654.8123 DIHED = 5402.9885 1-4 NB = 1774.0428 1-4 EEL = 24315.2695 VDWAALS = 52281.1463 EELEC = -485156.5518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6262E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 348543.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318028.4861 EKtot = 78312.8092 EPtot = -396341.2954 BOND = 1335.2711 ANGLE = 3717.6246 DIHED = 5408.8512 1-4 NB = 1813.3114 1-4 EEL = 24414.1289 VDWAALS = 52569.2694 EELEC = -485599.7520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2319E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 348544.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318027.4834 EKtot = 78032.4117 EPtot = -396059.8951 BOND = 1380.5588 ANGLE = 3685.2745 DIHED = 5381.8781 1-4 NB = 1789.5594 1-4 EEL = 24367.1818 VDWAALS = 53020.2614 EELEC = -485684.6091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 348545.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318027.5704 EKtot = 78126.0771 EPtot = -396153.6475 BOND = 1427.2694 ANGLE = 3727.3557 DIHED = 5403.8679 1-4 NB = 1813.5709 1-4 EEL = 24380.7177 VDWAALS = 52119.3504 EELEC = -485025.7797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6483E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 348546.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318028.2441 EKtot = 78118.6885 EPtot = -396146.9326 BOND = 1392.4845 ANGLE = 3720.2916 DIHED = 5429.6500 1-4 NB = 1775.9092 1-4 EEL = 24291.7158 VDWAALS = 52343.2722 EELEC = -485100.2559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 348547.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318028.4714 EKtot = 78322.1015 EPtot = -396350.5729 BOND = 1364.3672 ANGLE = 3666.6530 DIHED = 5379.6803 1-4 NB = 1759.3157 1-4 EEL = 24443.8207 VDWAALS = 52490.0937 EELEC = -485454.5034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9845E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 348548.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318028.4616 EKtot = 78112.7052 EPtot = -396141.1669 BOND = 1350.4144 ANGLE = 3640.2040 DIHED = 5400.9841 1-4 NB = 1823.9125 1-4 EEL = 24392.5182 VDWAALS = 52328.1766 EELEC = -485077.3766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6641E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 348549.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318027.4534 EKtot = 78199.9071 EPtot = -396227.3606 BOND = 1398.7581 ANGLE = 3697.7875 DIHED = 5397.3917 1-4 NB = 1782.1268 1-4 EEL = 24407.9819 VDWAALS = 51746.2627 EELEC = -484657.6693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5584E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 348550.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318026.9180 EKtot = 77867.9317 EPtot = -395894.8497 BOND = 1370.5994 ANGLE = 3705.3622 DIHED = 5369.5402 1-4 NB = 1800.7881 1-4 EEL = 24337.9184 VDWAALS = 52132.3738 EELEC = -484611.4319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9958E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 348551.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318026.4842 EKtot = 77932.3173 EPtot = -395958.8015 BOND = 1436.2922 ANGLE = 3684.1431 DIHED = 5424.4010 1-4 NB = 1785.7512 1-4 EEL = 24344.5368 VDWAALS = 52760.9029 EELEC = -485394.8286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 348552.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318027.4923 EKtot = 78194.7799 EPtot = -396222.2723 BOND = 1401.7104 ANGLE = 3674.2451 DIHED = 5419.6756 1-4 NB = 1780.6296 1-4 EEL = 24295.7186 VDWAALS = 51847.2819 EELEC = -484641.5334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 348553.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318026.9220 EKtot = 78272.8494 EPtot = -396299.7713 BOND = 1394.5882 ANGLE = 3687.2704 DIHED = 5422.4732 1-4 NB = 1751.4189 1-4 EEL = 24317.6386 VDWAALS = 52648.4611 EELEC = -485521.6216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7855E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 348554.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318027.6369 EKtot = 77876.7643 EPtot = -395904.4011 BOND = 1416.1124 ANGLE = 3667.6127 DIHED = 5437.0904 1-4 NB = 1790.6650 1-4 EEL = 24312.5566 VDWAALS = 52482.3523 EELEC = -485010.7906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5655E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 348555.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318026.4974 EKtot = 78130.4229 EPtot = -396156.9203 BOND = 1396.6137 ANGLE = 3688.5174 DIHED = 5371.7591 1-4 NB = 1765.3472 1-4 EEL = 24373.0640 VDWAALS = 52480.2974 EELEC = -485232.5191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 348556.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318025.4320 EKtot = 77801.2395 EPtot = -395826.6714 BOND = 1411.6497 ANGLE = 3664.8794 DIHED = 5413.5903 1-4 NB = 1790.7014 1-4 EEL = 24403.9689 VDWAALS = 52156.2345 EELEC = -484667.6957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4015E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 348557.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318027.4680 EKtot = 78141.9187 EPtot = -396169.3867 BOND = 1370.5025 ANGLE = 3732.3232 DIHED = 5402.9105 1-4 NB = 1798.1228 1-4 EEL = 24311.5682 VDWAALS = 52511.1462 EELEC = -485295.9601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 348558.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318027.9943 EKtot = 78190.6238 EPtot = -396218.6181 BOND = 1314.5575 ANGLE = 3664.1524 DIHED = 5385.4916 1-4 NB = 1783.0602 1-4 EEL = 24364.4944 VDWAALS = 52476.9790 EELEC = -485207.3533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6922E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 348559.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318027.1570 EKtot = 77977.0391 EPtot = -396004.1961 BOND = 1383.7678 ANGLE = 3751.5293 DIHED = 5398.0083 1-4 NB = 1799.8907 1-4 EEL = 24310.0633 VDWAALS = 52301.6115 EELEC = -484949.0670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2012E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 348560.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318026.8264 EKtot = 78369.1648 EPtot = -396395.9912 BOND = 1396.6945 ANGLE = 3692.4872 DIHED = 5416.2400 1-4 NB = 1753.2003 1-4 EEL = 24282.5841 VDWAALS = 52363.9249 EELEC = -485301.1222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9564E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 348561.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318025.7820 EKtot = 78163.2593 EPtot = -396189.0413 BOND = 1359.9986 ANGLE = 3740.4552 DIHED = 5401.5074 1-4 NB = 1807.5036 1-4 EEL = 24410.8643 VDWAALS = 52332.6416 EELEC = -485242.0120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 348562.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318028.4714 EKtot = 78289.1470 EPtot = -396317.6184 BOND = 1353.4059 ANGLE = 3585.1805 DIHED = 5354.1476 1-4 NB = 1832.9504 1-4 EEL = 24373.0524 VDWAALS = 51927.1940 EELEC = -484743.5493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5908E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 348563.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318025.7880 EKtot = 78246.9051 EPtot = -396272.6932 BOND = 1378.2055 ANGLE = 3645.5548 DIHED = 5385.1869 1-4 NB = 1806.5221 1-4 EEL = 24349.1442 VDWAALS = 52913.3295 EELEC = -485750.6363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3659E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 348564.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318026.3394 EKtot = 78136.8504 EPtot = -396163.1899 BOND = 1400.4211 ANGLE = 3638.4138 DIHED = 5368.7176 1-4 NB = 1740.0290 1-4 EEL = 24330.2241 VDWAALS = 52281.3324 EELEC = -484922.3279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2086E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 348565.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318027.2986 EKtot = 77874.3763 EPtot = -395901.6749 BOND = 1369.3756 ANGLE = 3665.3705 DIHED = 5449.4405 1-4 NB = 1776.9360 1-4 EEL = 24365.2577 VDWAALS = 52339.2005 EELEC = -484867.2557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9748E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 348566.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318026.1603 EKtot = 77968.7201 EPtot = -395994.8804 BOND = 1437.1508 ANGLE = 3614.1967 DIHED = 5438.1722 1-4 NB = 1791.1907 1-4 EEL = 24370.4286 VDWAALS = 52568.2919 EELEC = -485214.3113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 348567.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318027.2621 EKtot = 78186.9276 EPtot = -396214.1897 BOND = 1421.4407 ANGLE = 3609.7761 DIHED = 5389.7029 1-4 NB = 1793.4457 1-4 EEL = 24352.2818 VDWAALS = 52502.1101 EELEC = -485282.9469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1105E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 348568.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318027.5682 EKtot = 78376.9859 EPtot = -396404.5542 BOND = 1369.4796 ANGLE = 3647.4668 DIHED = 5417.2811 1-4 NB = 1783.3569 1-4 EEL = 24397.6277 VDWAALS = 52510.8665 EELEC = -485530.6328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8039E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 348569.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318027.9024 EKtot = 78333.5855 EPtot = -396361.4879 BOND = 1386.0045 ANGLE = 3650.2854 DIHED = 5404.7752 1-4 NB = 1772.9516 1-4 EEL = 24266.8113 VDWAALS = 52046.9290 EELEC = -484889.2449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7267E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 348570.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318027.6227 EKtot = 77965.2228 EPtot = -395992.8455 BOND = 1388.6252 ANGLE = 3674.8170 DIHED = 5328.5935 1-4 NB = 1775.8009 1-4 EEL = 24352.6706 VDWAALS = 52640.8884 EELEC = -485154.2411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7346E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 348571.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318026.9664 EKtot = 78257.7536 EPtot = -396284.7201 BOND = 1374.6976 ANGLE = 3660.5049 DIHED = 5393.0565 1-4 NB = 1808.5809 1-4 EEL = 24370.4803 VDWAALS = 52764.7559 EELEC = -485656.7962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6107E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 348572.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -318027.9575 EKtot = 78486.8103 EPtot = -396514.7678 BOND = 1325.8067 ANGLE = 3751.7830 DIHED = 5406.8063 1-4 NB = 1791.8780 1-4 EEL = 24326.0727 VDWAALS = 52670.3222 EELEC = -485787.4367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7636E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 348573.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318027.9456 EKtot = 78115.3592 EPtot = -396143.3048 BOND = 1376.9970 ANGLE = 3717.8325 DIHED = 5407.1261 1-4 NB = 1773.2733 1-4 EEL = 24325.2824 VDWAALS = 52192.3340 EELEC = -484936.1501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7667E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 348574.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318028.3847 EKtot = 78269.6083 EPtot = -396297.9930 BOND = 1418.6479 ANGLE = 3627.5643 DIHED = 5417.9386 1-4 NB = 1793.1383 1-4 EEL = 24314.4071 VDWAALS = 52347.0637 EELEC = -485216.7528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 348575.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318026.3562 EKtot = 77979.1786 EPtot = -396005.5348 BOND = 1394.2473 ANGLE = 3647.8805 DIHED = 5410.0295 1-4 NB = 1777.0519 1-4 EEL = 24370.3916 VDWAALS = 52701.5288 EELEC = -485306.6643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 348576.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318027.2575 EKtot = 77887.9181 EPtot = -395915.1756 BOND = 1385.0090 ANGLE = 3692.0966 DIHED = 5399.7942 1-4 NB = 1800.0652 1-4 EEL = 24333.3155 VDWAALS = 52743.3668 EELEC = -485268.8228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5955E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 348577.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318028.9556 EKtot = 78317.1158 EPtot = -396346.0713 BOND = 1374.9317 ANGLE = 3696.3211 DIHED = 5397.2587 1-4 NB = 1793.6735 1-4 EEL = 24382.0648 VDWAALS = 52035.4043 EELEC = -485025.7256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 348578.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318026.2299 EKtot = 78044.4457 EPtot = -396070.6756 BOND = 1429.4752 ANGLE = 3723.1551 DIHED = 5401.9861 1-4 NB = 1779.2366 1-4 EEL = 24303.9334 VDWAALS = 51949.6514 EELEC = -484658.1134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6727E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 348579.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318027.1939 EKtot = 78188.7775 EPtot = -396215.9714 BOND = 1421.9238 ANGLE = 3692.6206 DIHED = 5395.8327 1-4 NB = 1776.4097 1-4 EEL = 24340.8270 VDWAALS = 52563.5437 EELEC = -485407.1288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9234E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 348580.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318027.9955 EKtot = 78349.3065 EPtot = -396377.3020 BOND = 1374.3999 ANGLE = 3704.7404 DIHED = 5361.1391 1-4 NB = 1769.1584 1-4 EEL = 24331.0414 VDWAALS = 52303.6690 EELEC = -485221.4502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 348581.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318027.8531 EKtot = 78038.2931 EPtot = -396066.1462 BOND = 1430.9700 ANGLE = 3662.9364 DIHED = 5431.0526 1-4 NB = 1773.7958 1-4 EEL = 24272.3647 VDWAALS = 52578.3274 EELEC = -485215.5931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1987E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 348582.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318029.6855 EKtot = 78201.6453 EPtot = -396231.3308 BOND = 1374.4990 ANGLE = 3740.2761 DIHED = 5373.0670 1-4 NB = 1778.9840 1-4 EEL = 24332.1944 VDWAALS = 52375.7676 EELEC = -485206.1189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 348583.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318029.6669 EKtot = 78020.1859 EPtot = -396049.8528 BOND = 1356.7760 ANGLE = 3712.9615 DIHED = 5382.6271 1-4 NB = 1795.5307 1-4 EEL = 24341.4197 VDWAALS = 52921.6487 EELEC = -485560.8167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9816E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 348584.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318027.4441 EKtot = 77981.1901 EPtot = -396008.6342 BOND = 1387.3578 ANGLE = 3792.2153 DIHED = 5383.7354 1-4 NB = 1804.7156 1-4 EEL = 24331.1786 VDWAALS = 52491.0279 EELEC = -485198.8648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 348585.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318026.6097 EKtot = 78157.6918 EPtot = -396184.3015 BOND = 1421.8821 ANGLE = 3738.2048 DIHED = 5371.4748 1-4 NB = 1779.9992 1-4 EEL = 24335.2193 VDWAALS = 52538.0362 EELEC = -485369.1179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8802E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 348586.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318027.3747 EKtot = 78154.5552 EPtot = -396181.9300 BOND = 1414.4886 ANGLE = 3745.8721 DIHED = 5405.5407 1-4 NB = 1790.1392 1-4 EEL = 24312.0924 VDWAALS = 52726.2456 EELEC = -485576.3086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 348587.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318026.9184 EKtot = 78108.8127 EPtot = -396135.7311 BOND = 1421.1156 ANGLE = 3814.3873 DIHED = 5401.3176 1-4 NB = 1794.6247 1-4 EEL = 24303.4651 VDWAALS = 52435.0152 EELEC = -485305.6566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 348588.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318026.9216 EKtot = 77975.6335 EPtot = -396002.5551 BOND = 1421.6919 ANGLE = 3726.2820 DIHED = 5437.9327 1-4 NB = 1763.8836 1-4 EEL = 24279.1022 VDWAALS = 52562.8381 EELEC = -485194.2857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 348589.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318027.7712 EKtot = 78128.2080 EPtot = -396155.9792 BOND = 1457.0290 ANGLE = 3656.2362 DIHED = 5416.3342 1-4 NB = 1793.7259 1-4 EEL = 24281.9993 VDWAALS = 52418.1102 EELEC = -485179.4138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 348590.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318026.5694 EKtot = 77949.5181 EPtot = -395976.0875 BOND = 1434.1049 ANGLE = 3691.9659 DIHED = 5388.7641 1-4 NB = 1798.7706 1-4 EEL = 24308.9411 VDWAALS = 52202.1983 EELEC = -484800.8325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9155E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 348591.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318026.7282 EKtot = 78064.0028 EPtot = -396090.7310 BOND = 1417.0529 ANGLE = 3697.5501 DIHED = 5404.1097 1-4 NB = 1799.3257 1-4 EEL = 24296.1149 VDWAALS = 52827.6730 EELEC = -485532.5573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 348592.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318027.7929 EKtot = 78307.7412 EPtot = -396335.5342 BOND = 1400.4893 ANGLE = 3734.8169 DIHED = 5426.0221 1-4 NB = 1761.7084 1-4 EEL = 24319.5535 VDWAALS = 52610.1359 EELEC = -485588.2603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1932E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 348593.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318026.1257 EKtot = 77853.9608 EPtot = -395880.0865 BOND = 1445.5142 ANGLE = 3690.1008 DIHED = 5409.3232 1-4 NB = 1780.3983 1-4 EEL = 24275.2652 VDWAALS = 52985.7003 EELEC = -485466.3885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6916E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 348594.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318026.4187 EKtot = 78004.9275 EPtot = -396031.3462 BOND = 1395.9108 ANGLE = 3755.5060 DIHED = 5493.0992 1-4 NB = 1766.0125 1-4 EEL = 24277.7489 VDWAALS = 52632.1841 EELEC = -485351.8077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 348595.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318027.8580 EKtot = 78038.2441 EPtot = -396066.1022 BOND = 1432.2582 ANGLE = 3714.2336 DIHED = 5433.3575 1-4 NB = 1793.4366 1-4 EEL = 24361.4580 VDWAALS = 52619.2508 EELEC = -485420.0968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8675E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 348596.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -318028.6012 EKtot = 78509.7423 EPtot = -396538.3436 BOND = 1394.9608 ANGLE = 3701.1604 DIHED = 5443.9204 1-4 NB = 1782.9530 1-4 EEL = 24290.9521 VDWAALS = 52653.7580 EELEC = -485806.0484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 348597.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318028.5914 EKtot = 78011.6862 EPtot = -396040.2776 BOND = 1420.1974 ANGLE = 3727.0175 DIHED = 5394.4567 1-4 NB = 1808.5033 1-4 EEL = 24327.6008 VDWAALS = 52504.4240 EELEC = -485222.4772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5131E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 348598.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318028.3270 EKtot = 78197.5414 EPtot = -396225.8683 BOND = 1439.0031 ANGLE = 3809.4367 DIHED = 5391.2454 1-4 NB = 1795.6198 1-4 EEL = 24380.0096 VDWAALS = 52449.7447 EELEC = -485490.9277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 348599.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -318027.1329 EKtot = 78524.9381 EPtot = -396552.0710 BOND = 1404.1006 ANGLE = 3710.0646 DIHED = 5407.9605 1-4 NB = 1812.2844 1-4 EEL = 24376.6831 VDWAALS = 52661.2968 EELEC = -485924.4611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 348600.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318029.0502 EKtot = 78009.1441 EPtot = -396038.1943 BOND = 1384.9476 ANGLE = 3711.3395 DIHED = 5404.1450 1-4 NB = 1822.1274 1-4 EEL = 24369.5479 VDWAALS = 52891.1902 EELEC = -485621.4919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 348601.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318028.7754 EKtot = 77895.4193 EPtot = -395924.1946 BOND = 1371.4817 ANGLE = 3759.0970 DIHED = 5320.8072 1-4 NB = 1804.9783 1-4 EEL = 24384.3368 VDWAALS = 52791.6892 EELEC = -485356.5849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8877E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 348602.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318028.2987 EKtot = 78214.2102 EPtot = -396242.5088 BOND = 1365.5920 ANGLE = 3712.7375 DIHED = 5395.3909 1-4 NB = 1794.0161 1-4 EEL = 24367.3524 VDWAALS = 52579.9614 EELEC = -485457.5591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 348603.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318028.2443 EKtot = 78129.2454 EPtot = -396157.4897 BOND = 1427.5444 ANGLE = 3735.4218 DIHED = 5403.0392 1-4 NB = 1773.3945 1-4 EEL = 24299.8850 VDWAALS = 52827.8032 EELEC = -485624.5778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8639E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 348604.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318027.7382 EKtot = 77887.9623 EPtot = -395915.7006 BOND = 1368.2348 ANGLE = 3758.1581 DIHED = 5381.5980 1-4 NB = 1792.8929 1-4 EEL = 24282.2779 VDWAALS = 52106.1500 EELEC = -484605.0122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5496E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 348605.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318029.7226 EKtot = 78381.2685 EPtot = -396410.9911 BOND = 1416.5594 ANGLE = 3709.3829 DIHED = 5451.2767 1-4 NB = 1782.0727 1-4 EEL = 24255.5085 VDWAALS = 52317.2710 EELEC = -485343.0623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8334E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 348606.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318027.2805 EKtot = 78229.1120 EPtot = -396256.3925 BOND = 1390.1557 ANGLE = 3704.7891 DIHED = 5414.3746 1-4 NB = 1823.4248 1-4 EEL = 24319.6032 VDWAALS = 52757.9014 EELEC = -485666.6414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 348607.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318026.0351 EKtot = 78144.7031 EPtot = -396170.7383 BOND = 1407.7812 ANGLE = 3732.3115 DIHED = 5437.9193 1-4 NB = 1823.6982 1-4 EEL = 24367.9796 VDWAALS = 52750.2822 EELEC = -485690.7103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3971E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 348608.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318027.3541 EKtot = 78155.8982 EPtot = -396183.2523 BOND = 1403.4035 ANGLE = 3796.1591 DIHED = 5386.3840 1-4 NB = 1805.3998 1-4 EEL = 24350.0494 VDWAALS = 51903.8470 EELEC = -484828.4951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 348609.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318028.7027 EKtot = 78027.0694 EPtot = -396055.7721 BOND = 1401.8965 ANGLE = 3630.4159 DIHED = 5367.8557 1-4 NB = 1822.2878 1-4 EEL = 24316.4394 VDWAALS = 51907.4022 EELEC = -484502.0695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5379E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 348610.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318028.9381 EKtot = 78344.3210 EPtot = -396373.2591 BOND = 1389.9158 ANGLE = 3716.9203 DIHED = 5386.3989 1-4 NB = 1818.1682 1-4 EEL = 24406.2642 VDWAALS = 52920.5160 EELEC = -486011.4425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7881E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 348611.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318028.0284 EKtot = 78090.0110 EPtot = -396118.0394 BOND = 1405.3081 ANGLE = 3690.6231 DIHED = 5406.0608 1-4 NB = 1812.2768 1-4 EEL = 24305.5438 VDWAALS = 52521.2168 EELEC = -485259.0687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5568E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 348612.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318027.0840 EKtot = 78135.7326 EPtot = -396162.8166 BOND = 1374.4304 ANGLE = 3762.4250 DIHED = 5361.2073 1-4 NB = 1787.8216 1-4 EEL = 24335.7362 VDWAALS = 52464.7622 EELEC = -485249.1993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 348613.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318027.5645 EKtot = 78319.0553 EPtot = -396346.6198 BOND = 1378.9649 ANGLE = 3762.7436 DIHED = 5366.6150 1-4 NB = 1799.5913 1-4 EEL = 24326.1877 VDWAALS = 52406.7144 EELEC = -485387.4367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 348614.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318026.7548 EKtot = 78179.5675 EPtot = -396206.3223 BOND = 1418.4540 ANGLE = 3779.3441 DIHED = 5406.6658 1-4 NB = 1759.6557 1-4 EEL = 24374.4020 VDWAALS = 52677.8247 EELEC = -485622.6687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 348615.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318028.4704 EKtot = 78077.0175 EPtot = -396105.4879 BOND = 1388.1302 ANGLE = 3730.3925 DIHED = 5377.1269 1-4 NB = 1802.5503 1-4 EEL = 24415.8469 VDWAALS = 52949.8744 EELEC = -485769.4092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3748E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 348616.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318027.5818 EKtot = 78143.9140 EPtot = -396171.4958 BOND = 1391.9793 ANGLE = 3749.7027 DIHED = 5408.0408 1-4 NB = 1816.6657 1-4 EEL = 24325.6744 VDWAALS = 52018.9803 EELEC = -484882.5391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 348617.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318026.6876 EKtot = 77892.6714 EPtot = -395919.3590 BOND = 1403.9125 ANGLE = 3795.5299 DIHED = 5413.7153 1-4 NB = 1805.8536 1-4 EEL = 24310.0225 VDWAALS = 52424.4136 EELEC = -485072.8064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7932E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 348618.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318028.0508 EKtot = 78065.9252 EPtot = -396093.9760 BOND = 1336.2434 ANGLE = 3759.1431 DIHED = 5394.4776 1-4 NB = 1789.8573 1-4 EEL = 24241.9144 VDWAALS = 51948.4527 EELEC = -484564.0645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9212E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 348619.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318027.5662 EKtot = 78053.4637 EPtot = -396081.0299 BOND = 1443.8303 ANGLE = 3759.9336 DIHED = 5360.4579 1-4 NB = 1782.1902 1-4 EEL = 24302.4587 VDWAALS = 52132.0990 EELEC = -484861.9997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 348620.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -318029.2343 EKtot = 78460.6207 EPtot = -396489.8550 BOND = 1342.0403 ANGLE = 3720.5641 DIHED = 5393.8295 1-4 NB = 1813.1853 1-4 EEL = 24337.9722 VDWAALS = 52550.8138 EELEC = -485648.2602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5482E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 348621.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318026.4002 EKtot = 78338.1978 EPtot = -396364.5980 BOND = 1408.4018 ANGLE = 3727.3883 DIHED = 5437.4619 1-4 NB = 1777.2855 1-4 EEL = 24312.1586 VDWAALS = 52125.2821 EELEC = -485152.5761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 348622.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318028.7545 EKtot = 78001.5306 EPtot = -396030.2851 BOND = 1374.2153 ANGLE = 3684.1363 DIHED = 5397.5375 1-4 NB = 1810.5614 1-4 EEL = 24397.8965 VDWAALS = 52257.5873 EELEC = -484952.2195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 348623.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -318027.3616 EKtot = 78509.2150 EPtot = -396536.5766 BOND = 1349.9501 ANGLE = 3708.5470 DIHED = 5412.0110 1-4 NB = 1807.6860 1-4 EEL = 24333.2462 VDWAALS = 52249.2037 EELEC = -485397.2204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9738E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 348624.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318028.0695 EKtot = 78092.8441 EPtot = -396120.9136 BOND = 1398.9879 ANGLE = 3697.4052 DIHED = 5347.5164 1-4 NB = 1792.3314 1-4 EEL = 24392.3515 VDWAALS = 52372.3201 EELEC = -485121.8260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8072E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 348625.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318028.2811 EKtot = 78239.3294 EPtot = -396267.6105 BOND = 1357.6044 ANGLE = 3664.4454 DIHED = 5402.5713 1-4 NB = 1786.3282 1-4 EEL = 24358.1182 VDWAALS = 52632.0595 EELEC = -485468.7374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 348626.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318027.7813 EKtot = 78141.9755 EPtot = -396169.7568 BOND = 1414.3884 ANGLE = 3677.9621 DIHED = 5406.7209 1-4 NB = 1781.6428 1-4 EEL = 24359.0888 VDWAALS = 52500.9918 EELEC = -485310.5515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2927E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 348627.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318027.8690 EKtot = 78281.7045 EPtot = -396309.5736 BOND = 1399.2636 ANGLE = 3668.4276 DIHED = 5362.3146 1-4 NB = 1772.1848 1-4 EEL = 24346.5604 VDWAALS = 52921.5770 EELEC = -485779.9016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6442E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 348628.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318025.9870 EKtot = 77968.8132 EPtot = -395994.8002 BOND = 1430.4163 ANGLE = 3649.6082 DIHED = 5362.7681 1-4 NB = 1796.5252 1-4 EEL = 24337.8829 VDWAALS = 52367.3857 EELEC = -484939.3866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 348629.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318025.9813 EKtot = 77917.4011 EPtot = -395943.3824 BOND = 1409.1932 ANGLE = 3735.2072 DIHED = 5427.0997 1-4 NB = 1788.8143 1-4 EEL = 24296.0279 VDWAALS = 52674.0888 EELEC = -485273.8135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 348630.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318026.4195 EKtot = 78086.1529 EPtot = -396112.5725 BOND = 1352.9414 ANGLE = 3698.3733 DIHED = 5432.1952 1-4 NB = 1761.7219 1-4 EEL = 24349.8554 VDWAALS = 52008.8273 EELEC = -484716.4869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 348631.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318026.3576 EKtot = 78058.0753 EPtot = -396084.4328 BOND = 1402.9834 ANGLE = 3646.5145 DIHED = 5393.1818 1-4 NB = 1805.0156 1-4 EEL = 24332.0976 VDWAALS = 52158.8813 EELEC = -484823.1069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1426E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 348632.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318026.1579 EKtot = 77819.5652 EPtot = -395845.7231 BOND = 1420.1234 ANGLE = 3739.1055 DIHED = 5431.3018 1-4 NB = 1790.7309 1-4 EEL = 24296.6281 VDWAALS = 52417.1648 EELEC = -484940.7776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9671E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 348633.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318028.2475 EKtot = 78245.9091 EPtot = -396274.1566 BOND = 1369.6054 ANGLE = 3625.5264 DIHED = 5458.6205 1-4 NB = 1806.0712 1-4 EEL = 24412.8638 VDWAALS = 52278.1167 EELEC = -485224.9607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 348634.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318026.7192 EKtot = 77790.9600 EPtot = -395817.6792 BOND = 1381.9470 ANGLE = 3751.6403 DIHED = 5443.0360 1-4 NB = 1795.3057 1-4 EEL = 24257.9150 VDWAALS = 52856.2723 EELEC = -485303.7956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 348635.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318028.3598 EKtot = 78343.1398 EPtot = -396371.4996 BOND = 1438.1708 ANGLE = 3651.2343 DIHED = 5387.9835 1-4 NB = 1812.9485 1-4 EEL = 24310.2569 VDWAALS = 52127.6056 EELEC = -485099.6991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 348636.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318026.4266 EKtot = 77911.2721 EPtot = -395937.6987 BOND = 1391.4862 ANGLE = 3648.6345 DIHED = 5411.1854 1-4 NB = 1794.1845 1-4 EEL = 24338.1782 VDWAALS = 52394.0503 EELEC = -484915.4177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3858E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 348637.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318026.7522 EKtot = 78065.5616 EPtot = -396092.3138 BOND = 1417.9685 ANGLE = 3655.8500 DIHED = 5422.7483 1-4 NB = 1783.4751 1-4 EEL = 24304.0515 VDWAALS = 52218.5964 EELEC = -484895.0036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5294E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 348638.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318028.2183 EKtot = 78281.4777 EPtot = -396309.6960 BOND = 1437.4689 ANGLE = 3717.3341 DIHED = 5409.0601 1-4 NB = 1822.2849 1-4 EEL = 24328.7100 VDWAALS = 52780.8545 EELEC = -485805.4084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 348639.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318028.3273 EKtot = 78197.3581 EPtot = -396225.6854 BOND = 1462.7543 ANGLE = 3594.4092 DIHED = 5450.8346 1-4 NB = 1803.1676 1-4 EEL = 24307.0335 VDWAALS = 52900.4384 EELEC = -485744.3230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 348640.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318028.2934 EKtot = 78330.2499 EPtot = -396358.5433 BOND = 1408.4039 ANGLE = 3696.1762 DIHED = 5428.5650 1-4 NB = 1822.0180 1-4 EEL = 24327.3768 VDWAALS = 52512.4340 EELEC = -485553.5172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5336E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 348641.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318027.3240 EKtot = 78080.8606 EPtot = -396108.1846 BOND = 1408.8519 ANGLE = 3716.3688 DIHED = 5437.2180 1-4 NB = 1815.0817 1-4 EEL = 24287.5578 VDWAALS = 52637.5969 EELEC = -485410.8598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 348642.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318025.7818 EKtot = 78038.0492 EPtot = -396063.8309 BOND = 1455.5904 ANGLE = 3692.4776 DIHED = 5379.1270 1-4 NB = 1801.3676 1-4 EEL = 24277.0402 VDWAALS = 52701.2573 EELEC = -485370.6909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 348643.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318026.8547 EKtot = 77990.0128 EPtot = -396016.8675 BOND = 1426.4104 ANGLE = 3655.9641 DIHED = 5388.3080 1-4 NB = 1797.4646 1-4 EEL = 24366.2163 VDWAALS = 52662.6304 EELEC = -485313.8614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8373E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 348644.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318027.6974 EKtot = 78184.1466 EPtot = -396211.8440 BOND = 1409.9950 ANGLE = 3662.0485 DIHED = 5433.7215 1-4 NB = 1790.2117 1-4 EEL = 24313.9378 VDWAALS = 52353.3461 EELEC = -485175.1047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 348645.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318027.0763 EKtot = 78248.5671 EPtot = -396275.6434 BOND = 1391.0463 ANGLE = 3707.4222 DIHED = 5377.5817 1-4 NB = 1772.6844 1-4 EEL = 24411.6863 VDWAALS = 52449.8751 EELEC = -485385.9394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1538E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 348646.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318026.9719 EKtot = 77998.3041 EPtot = -396025.2760 BOND = 1392.6456 ANGLE = 3701.0936 DIHED = 5416.2447 1-4 NB = 1796.5902 1-4 EEL = 24384.4730 VDWAALS = 52099.1847 EELEC = -484815.5078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 348647.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318026.1888 EKtot = 77867.4648 EPtot = -395893.6536 BOND = 1406.9550 ANGLE = 3750.2882 DIHED = 5394.5157 1-4 NB = 1800.3560 1-4 EEL = 24391.1667 VDWAALS = 52731.9705 EELEC = -485368.9059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4355E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 348648.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318026.7477 EKtot = 78200.7722 EPtot = -396227.5198 BOND = 1456.8392 ANGLE = 3666.0815 DIHED = 5427.4441 1-4 NB = 1782.4758 1-4 EEL = 24349.5899 VDWAALS = 52411.1943 EELEC = -485321.1447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1739E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 348649.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318027.6889 EKtot = 78032.1919 EPtot = -396059.8807 BOND = 1388.5465 ANGLE = 3790.8876 DIHED = 5381.5830 1-4 NB = 1802.0972 1-4 EEL = 24296.2499 VDWAALS = 53099.6174 EELEC = -485818.8624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 348650.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318026.2587 EKtot = 78102.7082 EPtot = -396128.9669 BOND = 1335.8211 ANGLE = 3787.1141 DIHED = 5400.8311 1-4 NB = 1788.9618 1-4 EEL = 24383.7720 VDWAALS = 51968.8824 EELEC = -484794.3493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6046E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 348651.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318026.9503 EKtot = 78069.9105 EPtot = -396096.8608 BOND = 1418.6733 ANGLE = 3708.3772 DIHED = 5369.9508 1-4 NB = 1803.4500 1-4 EEL = 24353.3726 VDWAALS = 52500.1851 EELEC = -485250.8700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2656E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 348652.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318026.0755 EKtot = 77830.9675 EPtot = -395857.0429 BOND = 1391.1816 ANGLE = 3742.3810 DIHED = 5430.0498 1-4 NB = 1794.1265 1-4 EEL = 24327.0846 VDWAALS = 52085.1243 EELEC = -484626.9908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6831E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 348653.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318027.9377 EKtot = 78223.3302 EPtot = -396251.2678 BOND = 1437.1284 ANGLE = 3706.3868 DIHED = 5400.0891 1-4 NB = 1792.4564 1-4 EEL = 24312.2789 VDWAALS = 52050.6358 EELEC = -484950.2433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1408E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 348654.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318026.7255 EKtot = 78228.5825 EPtot = -396255.3080 BOND = 1432.5089 ANGLE = 3685.6749 DIHED = 5384.2239 1-4 NB = 1763.0380 1-4 EEL = 24388.0866 VDWAALS = 52427.4090 EELEC = -485336.2492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 348655.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318029.0044 EKtot = 78352.9288 EPtot = -396381.9332 BOND = 1364.7489 ANGLE = 3669.8036 DIHED = 5374.7661 1-4 NB = 1801.7267 1-4 EEL = 24398.5343 VDWAALS = 52474.2539 EELEC = -485465.7668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 348656.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318026.9802 EKtot = 78105.8717 EPtot = -396132.8519 BOND = 1379.8368 ANGLE = 3758.3860 DIHED = 5403.0402 1-4 NB = 1795.6607 1-4 EEL = 24340.3050 VDWAALS = 52501.2487 EELEC = -485311.3293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 348657.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318027.2785 EKtot = 78232.4402 EPtot = -396259.7187 BOND = 1364.9180 ANGLE = 3783.2288 DIHED = 5388.0046 1-4 NB = 1781.1480 1-4 EEL = 24316.7310 VDWAALS = 52512.9282 EELEC = -485406.6774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 348658.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318027.4722 EKtot = 78024.2815 EPtot = -396051.7537 BOND = 1393.0355 ANGLE = 3671.2701 DIHED = 5404.7870 1-4 NB = 1808.1823 1-4 EEL = 24325.8541 VDWAALS = 52585.5807 EELEC = -485240.4635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 348659.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318026.8419 EKtot = 78125.6441 EPtot = -396152.4860 BOND = 1354.8051 ANGLE = 3708.1389 DIHED = 5374.8608 1-4 NB = 1796.3485 1-4 EEL = 24372.2920 VDWAALS = 52708.1641 EELEC = -485467.0954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8034E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 348660.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318028.4149 EKtot = 78349.9438 EPtot = -396378.3588 BOND = 1354.2157 ANGLE = 3682.9790 DIHED = 5354.1157 1-4 NB = 1850.0669 1-4 EEL = 24397.0865 VDWAALS = 52476.3796 EELEC = -485493.2022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1425E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 348661.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318028.5908 EKtot = 78024.9535 EPtot = -396053.5443 BOND = 1436.3438 ANGLE = 3661.8386 DIHED = 5344.0900 1-4 NB = 1782.1362 1-4 EEL = 24351.8093 VDWAALS = 52106.6878 EELEC = -484736.4499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8676E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 348662.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318028.5472 EKtot = 78234.3794 EPtot = -396262.9266 BOND = 1407.3536 ANGLE = 3712.0419 DIHED = 5381.4377 1-4 NB = 1779.4598 1-4 EEL = 24298.3247 VDWAALS = 52574.9862 EELEC = -485416.5304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 348663.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318027.6471 EKtot = 78225.9451 EPtot = -396253.5923 BOND = 1347.3708 ANGLE = 3684.6972 DIHED = 5449.6138 1-4 NB = 1807.9476 1-4 EEL = 24368.4307 VDWAALS = 52496.4353 EELEC = -485408.0876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 348664.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318029.8903 EKtot = 78097.4867 EPtot = -396127.3770 BOND = 1347.4344 ANGLE = 3753.0134 DIHED = 5387.2121 1-4 NB = 1803.4527 1-4 EEL = 24287.6752 VDWAALS = 52512.3546 EELEC = -485218.5195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9425E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 348665.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318025.9825 EKtot = 78043.2946 EPtot = -396069.2771 BOND = 1422.6710 ANGLE = 3653.9153 DIHED = 5404.9053 1-4 NB = 1808.3969 1-4 EEL = 24412.4049 VDWAALS = 52610.0193 EELEC = -485381.5897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 348666.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318026.6003 EKtot = 78276.7425 EPtot = -396303.3428 BOND = 1388.3489 ANGLE = 3696.7957 DIHED = 5397.1353 1-4 NB = 1783.8883 1-4 EEL = 24368.5839 VDWAALS = 52093.6901 EELEC = -485031.7850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3801E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 348667.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318028.9726 EKtot = 78338.8393 EPtot = -396367.8118 BOND = 1371.4552 ANGLE = 3734.9407 DIHED = 5366.9500 1-4 NB = 1780.1529 1-4 EEL = 24319.2919 VDWAALS = 53026.6798 EELEC = -485967.2824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6728E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 348668.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318028.4537 EKtot = 78360.6206 EPtot = -396389.0743 BOND = 1374.3073 ANGLE = 3707.1664 DIHED = 5342.7546 1-4 NB = 1814.6053 1-4 EEL = 24336.1734 VDWAALS = 52197.2920 EELEC = -485161.3732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8234E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 348669.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318026.6530 EKtot = 77924.5170 EPtot = -395951.1699 BOND = 1408.8168 ANGLE = 3779.3940 DIHED = 5388.2026 1-4 NB = 1784.0353 1-4 EEL = 24336.2861 VDWAALS = 51996.2596 EELEC = -484644.1643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1928E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 348670.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318028.5905 EKtot = 78178.7953 EPtot = -396207.3858 BOND = 1374.1462 ANGLE = 3786.4020 DIHED = 5402.4072 1-4 NB = 1806.5436 1-4 EEL = 24428.5656 VDWAALS = 51993.1945 EELEC = -484998.6449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3926E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 348671.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318028.3863 EKtot = 78306.7659 EPtot = -396335.1522 BOND = 1400.0723 ANGLE = 3737.0043 DIHED = 5415.9004 1-4 NB = 1781.5218 1-4 EEL = 24339.6037 VDWAALS = 52446.5680 EELEC = -485455.8227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2403E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 348672.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318028.3621 EKtot = 78166.9917 EPtot = -396195.3537 BOND = 1432.2319 ANGLE = 3744.0205 DIHED = 5386.5812 1-4 NB = 1818.6963 1-4 EEL = 24375.1445 VDWAALS = 52280.2706 EELEC = -485232.2988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9061E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 348673.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318028.1308 EKtot = 78229.6600 EPtot = -396257.7907 BOND = 1396.8374 ANGLE = 3791.8647 DIHED = 5438.4624 1-4 NB = 1814.8480 1-4 EEL = 24362.7976 VDWAALS = 52379.4774 EELEC = -485442.0783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 348674.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318027.1809 EKtot = 77959.4516 EPtot = -395986.6325 BOND = 1434.7183 ANGLE = 3684.5339 DIHED = 5374.0811 1-4 NB = 1785.5596 1-4 EEL = 24403.6774 VDWAALS = 52410.9636 EELEC = -485080.1665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4035E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 348675.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318027.7978 EKtot = 78275.0052 EPtot = -396302.8030 BOND = 1387.9446 ANGLE = 3739.0998 DIHED = 5387.8950 1-4 NB = 1819.3250 1-4 EEL = 24383.6688 VDWAALS = 52270.0623 EELEC = -485290.7985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 348676.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318027.4829 EKtot = 78092.9676 EPtot = -396120.4505 BOND = 1467.5702 ANGLE = 3771.8078 DIHED = 5389.3983 1-4 NB = 1767.3728 1-4 EEL = 24336.6164 VDWAALS = 53113.8365 EELEC = -485967.0525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6307E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 348677.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318026.9274 EKtot = 78096.9316 EPtot = -396123.8590 BOND = 1391.2379 ANGLE = 3828.2613 DIHED = 5414.1564 1-4 NB = 1790.4991 1-4 EEL = 24383.8345 VDWAALS = 52441.0076 EELEC = -485372.8557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5035E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 348678.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318026.8156 EKtot = 78282.9449 EPtot = -396309.7605 BOND = 1395.8382 ANGLE = 3741.3250 DIHED = 5375.1135 1-4 NB = 1799.2960 1-4 EEL = 24366.2787 VDWAALS = 52588.8325 EELEC = -485576.4443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 348679.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318027.4777 EKtot = 78221.5226 EPtot = -396249.0003 BOND = 1410.4631 ANGLE = 3685.8812 DIHED = 5420.7038 1-4 NB = 1802.8913 1-4 EEL = 24328.5573 VDWAALS = 52194.5106 EELEC = -485092.0076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8129E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 348680.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318028.8565 EKtot = 78184.5294 EPtot = -396213.3858 BOND = 1300.1118 ANGLE = 3735.2352 DIHED = 5361.1232 1-4 NB = 1796.4710 1-4 EEL = 24367.3961 VDWAALS = 52676.7157 EELEC = -485450.4389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3821E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 348681.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318029.3593 EKtot = 78267.5011 EPtot = -396296.8604 BOND = 1379.8191 ANGLE = 3654.7272 DIHED = 5437.5453 1-4 NB = 1795.1176 1-4 EEL = 24356.4424 VDWAALS = 51915.5931 EELEC = -484836.1051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1729E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 348682.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318027.3379 EKtot = 77934.5825 EPtot = -395961.9204 BOND = 1314.2593 ANGLE = 3690.6550 DIHED = 5411.9470 1-4 NB = 1819.4543 1-4 EEL = 24369.6996 VDWAALS = 52425.7543 EELEC = -484993.6898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6688E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 348683.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318026.3947 EKtot = 77861.8405 EPtot = -395888.2352 BOND = 1423.7429 ANGLE = 3712.9762 DIHED = 5404.4063 1-4 NB = 1799.1889 1-4 EEL = 24314.3873 VDWAALS = 51735.2056 EELEC = -484278.1424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 348684.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318027.4299 EKtot = 78370.9839 EPtot = -396398.4138 BOND = 1385.9146 ANGLE = 3655.1888 DIHED = 5369.5025 1-4 NB = 1807.0415 1-4 EEL = 24373.0444 VDWAALS = 52621.2184 EELEC = -485610.3240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3601E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 348685.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318028.3232 EKtot = 78441.7305 EPtot = -396470.0537 BOND = 1368.7889 ANGLE = 3686.0785 DIHED = 5346.7772 1-4 NB = 1812.1355 1-4 EEL = 24444.1843 VDWAALS = 51959.6265 EELEC = -485087.6445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7419E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 348686.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318025.8976 EKtot = 78156.3890 EPtot = -396182.2865 BOND = 1398.1282 ANGLE = 3726.8708 DIHED = 5399.9492 1-4 NB = 1798.6107 1-4 EEL = 24324.3074 VDWAALS = 52418.7672 EELEC = -485248.9200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 348687.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318028.3045 EKtot = 78120.3850 EPtot = -396148.6895 BOND = 1399.1653 ANGLE = 3771.9316 DIHED = 5389.7622 1-4 NB = 1799.1849 1-4 EEL = 24414.9189 VDWAALS = 52515.4728 EELEC = -485439.1252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 348688.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -318030.0253 EKtot = 78465.5731 EPtot = -396495.5984 BOND = 1337.4205 ANGLE = 3649.4338 DIHED = 5351.4990 1-4 NB = 1821.8936 1-4 EEL = 24405.6660 VDWAALS = 51877.2099 EELEC = -484938.7213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7910E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 348689.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318027.1519 EKtot = 77933.0809 EPtot = -395960.2328 BOND = 1381.9263 ANGLE = 3718.3679 DIHED = 5383.7947 1-4 NB = 1788.5159 1-4 EEL = 24408.2634 VDWAALS = 52848.5716 EELEC = -485489.6726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8258E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 348690.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318028.7236 EKtot = 77840.5446 EPtot = -395869.2682 BOND = 1432.8282 ANGLE = 3705.0334 DIHED = 5449.7053 1-4 NB = 1805.3945 1-4 EEL = 24299.8668 VDWAALS = 52572.3609 EELEC = -485134.4573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7369E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 348691.000 TEMP(K) = 299.84 PRESS = 0.0 Etot = -318025.9031 EKtot = 77655.4368 EPtot = -395681.3398 BOND = 1454.0669 ANGLE = 3758.0510 DIHED = 5371.6024 1-4 NB = 1798.1532 1-4 EEL = 24336.6845 VDWAALS = 52405.2057 EELEC = -484805.1035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 348692.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318027.3630 EKtot = 78414.8690 EPtot = -396442.2320 BOND = 1384.2117 ANGLE = 3718.0783 DIHED = 5387.0074 1-4 NB = 1764.7115 1-4 EEL = 24367.8523 VDWAALS = 52224.3414 EELEC = -485288.4345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3595E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 348693.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318026.4585 EKtot = 78378.7292 EPtot = -396405.1877 BOND = 1405.1141 ANGLE = 3696.8324 DIHED = 5425.0915 1-4 NB = 1804.7771 1-4 EEL = 24384.7727 VDWAALS = 52404.2611 EELEC = -485526.0366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9012E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 348694.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318028.5584 EKtot = 78193.3642 EPtot = -396221.9226 BOND = 1365.3520 ANGLE = 3664.5952 DIHED = 5359.3577 1-4 NB = 1808.3445 1-4 EEL = 24350.8520 VDWAALS = 52442.0167 EELEC = -485212.4406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9284E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 348695.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318027.3944 EKtot = 78227.4950 EPtot = -396254.8894 BOND = 1440.6111 ANGLE = 3706.2421 DIHED = 5391.6779 1-4 NB = 1788.2962 1-4 EEL = 24375.4034 VDWAALS = 53255.6973 EELEC = -486212.8175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8185E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 348696.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318027.0555 EKtot = 77992.3806 EPtot = -396019.4361 BOND = 1409.0199 ANGLE = 3685.5154 DIHED = 5417.1128 1-4 NB = 1778.9859 1-4 EEL = 24294.8653 VDWAALS = 52151.5145 EELEC = -484756.4498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7643E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 348697.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318028.4167 EKtot = 78350.5337 EPtot = -396378.9504 BOND = 1424.4732 ANGLE = 3626.0518 DIHED = 5375.5986 1-4 NB = 1764.5214 1-4 EEL = 24362.8332 VDWAALS = 52372.0041 EELEC = -485304.4328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5389E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 348698.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318027.9545 EKtot = 78109.6922 EPtot = -396137.6466 BOND = 1393.1961 ANGLE = 3757.8647 DIHED = 5387.2912 1-4 NB = 1797.9973 1-4 EEL = 24283.2159 VDWAALS = 52698.8918 EELEC = -485456.1035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 348699.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318027.8774 EKtot = 78094.4173 EPtot = -396122.2946 BOND = 1382.1267 ANGLE = 3760.9584 DIHED = 5386.5337 1-4 NB = 1780.0173 1-4 EEL = 24394.2309 VDWAALS = 52875.2513 EELEC = -485701.4129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 348700.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318029.3802 EKtot = 78181.1804 EPtot = -396210.5606 BOND = 1392.5849 ANGLE = 3699.3292 DIHED = 5383.4038 1-4 NB = 1768.5136 1-4 EEL = 24318.7667 VDWAALS = 52637.9988 EELEC = -485411.1575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 348701.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318027.2674 EKtot = 78250.3495 EPtot = -396277.6168 BOND = 1461.3660 ANGLE = 3674.6953 DIHED = 5395.7416 1-4 NB = 1785.7438 1-4 EEL = 24313.2133 VDWAALS = 51955.5572 EELEC = -484863.9340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 348702.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318026.0006 EKtot = 77880.2127 EPtot = -395906.2134 BOND = 1474.9530 ANGLE = 3768.0111 DIHED = 5404.9310 1-4 NB = 1807.2903 1-4 EEL = 24431.8951 VDWAALS = 52394.2429 EELEC = -485187.5368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 348703.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318027.0291 EKtot = 77840.5747 EPtot = -395867.6038 BOND = 1431.8058 ANGLE = 3790.5350 DIHED = 5402.8047 1-4 NB = 1800.3934 1-4 EEL = 24454.6509 VDWAALS = 52066.0237 EELEC = -484813.8173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9513E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 348704.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318026.1848 EKtot = 78051.3197 EPtot = -396077.5045 BOND = 1470.0479 ANGLE = 3788.2358 DIHED = 5466.3961 1-4 NB = 1776.4999 1-4 EEL = 24356.3946 VDWAALS = 52110.3146 EELEC = -485045.3934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7599E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 348705.000 TEMP(K) = 300.07 PRESS = 0.0 Etot = -318028.1803 EKtot = 77717.0204 EPtot = -395745.2006 BOND = 1449.9664 ANGLE = 3684.8342 DIHED = 5440.7047 1-4 NB = 1825.0325 1-4 EEL = 24388.4239 VDWAALS = 52588.2765 EELEC = -485122.4388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4032E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 348706.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318028.1986 EKtot = 78003.9290 EPtot = -396032.1276 BOND = 1401.5291 ANGLE = 3745.4688 DIHED = 5399.6499 1-4 NB = 1811.6335 1-4 EEL = 24336.8725 VDWAALS = 52510.0548 EELEC = -485237.3362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 348707.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318029.3234 EKtot = 78195.6949 EPtot = -396225.0183 BOND = 1371.9788 ANGLE = 3773.3783 DIHED = 5390.1865 1-4 NB = 1768.1064 1-4 EEL = 24383.5835 VDWAALS = 51973.7861 EELEC = -484886.0379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9892E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 348708.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318028.2773 EKtot = 78211.3448 EPtot = -396239.6221 BOND = 1382.6190 ANGLE = 3762.6988 DIHED = 5371.5778 1-4 NB = 1806.1104 1-4 EEL = 24388.4607 VDWAALS = 52988.2772 EELEC = -485939.3661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 348709.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318026.7323 EKtot = 78119.8296 EPtot = -396146.5619 BOND = 1381.8473 ANGLE = 3736.2844 DIHED = 5432.6737 1-4 NB = 1783.5983 1-4 EEL = 24408.2084 VDWAALS = 52150.7706 EELEC = -485039.9446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9569E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 348710.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318027.9871 EKtot = 78248.7235 EPtot = -396276.7106 BOND = 1409.1548 ANGLE = 3735.1039 DIHED = 5387.4468 1-4 NB = 1775.1275 1-4 EEL = 24328.6108 VDWAALS = 52333.5340 EELEC = -485245.6883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 348711.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318027.0365 EKtot = 78385.8836 EPtot = -396412.9202 BOND = 1454.4570 ANGLE = 3742.5754 DIHED = 5391.1543 1-4 NB = 1771.9188 1-4 EEL = 24344.4574 VDWAALS = 52929.6391 EELEC = -486047.1221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3163E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 348712.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318027.2954 EKtot = 78120.7315 EPtot = -396148.0269 BOND = 1447.5283 ANGLE = 3803.5926 DIHED = 5365.0174 1-4 NB = 1793.2242 1-4 EEL = 24394.9307 VDWAALS = 52592.0256 EELEC = -485544.3456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2353E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 348713.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318027.0630 EKtot = 78157.0093 EPtot = -396184.0723 BOND = 1430.9209 ANGLE = 3709.3651 DIHED = 5424.0189 1-4 NB = 1808.8518 1-4 EEL = 24476.5050 VDWAALS = 52478.3237 EELEC = -485512.0578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 348714.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318027.4373 EKtot = 78340.1840 EPtot = -396367.6213 BOND = 1375.6364 ANGLE = 3772.7340 DIHED = 5392.7187 1-4 NB = 1776.2497 1-4 EEL = 24352.6494 VDWAALS = 52425.7342 EELEC = -485463.3437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 348715.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318026.9563 EKtot = 78043.2647 EPtot = -396070.2210 BOND = 1444.8847 ANGLE = 3764.0349 DIHED = 5443.7092 1-4 NB = 1771.5515 1-4 EEL = 24390.6642 VDWAALS = 52356.7222 EELEC = -485241.7877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2084E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 348716.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318028.6079 EKtot = 78204.8136 EPtot = -396233.4215 BOND = 1395.8315 ANGLE = 3724.2937 DIHED = 5418.2352 1-4 NB = 1816.4157 1-4 EEL = 24423.3845 VDWAALS = 52674.9621 EELEC = -485686.5442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 348717.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318028.1264 EKtot = 78059.8378 EPtot = -396087.9642 BOND = 1437.9006 ANGLE = 3738.9618 DIHED = 5396.1093 1-4 NB = 1770.8701 1-4 EEL = 24320.0347 VDWAALS = 51987.5577 EELEC = -484739.3985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6614E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 348718.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318027.4796 EKtot = 78146.2345 EPtot = -396173.7141 BOND = 1451.4477 ANGLE = 3619.3363 DIHED = 5445.1566 1-4 NB = 1783.9457 1-4 EEL = 24353.3022 VDWAALS = 52975.6073 EELEC = -485802.5098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4942E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 348719.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318025.9666 EKtot = 78108.5076 EPtot = -396134.4742 BOND = 1425.7681 ANGLE = 3696.1800 DIHED = 5419.8223 1-4 NB = 1782.7943 1-4 EEL = 24448.4036 VDWAALS = 52263.8678 EELEC = -485171.3102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7942E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 348720.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318027.8023 EKtot = 78042.6503 EPtot = -396070.4525 BOND = 1408.6982 ANGLE = 3671.2904 DIHED = 5418.4982 1-4 NB = 1784.5980 1-4 EEL = 24391.1421 VDWAALS = 52181.0026 EELEC = -484925.6820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 348721.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318028.2430 EKtot = 78426.2307 EPtot = -396454.4737 BOND = 1417.5057 ANGLE = 3723.0349 DIHED = 5361.7337 1-4 NB = 1787.2814 1-4 EEL = 24321.2609 VDWAALS = 52383.0856 EELEC = -485448.3758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7589E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 348722.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318028.3597 EKtot = 78120.7898 EPtot = -396149.1495 BOND = 1369.2218 ANGLE = 3674.2972 DIHED = 5406.6746 1-4 NB = 1766.3196 1-4 EEL = 24352.6020 VDWAALS = 52221.7719 EELEC = -484940.0367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5418E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 348723.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -318027.8650 EKtot = 78644.8374 EPtot = -396672.7024 BOND = 1405.3841 ANGLE = 3673.8993 DIHED = 5394.8385 1-4 NB = 1797.4855 1-4 EEL = 24368.8405 VDWAALS = 52770.1145 EELEC = -486083.2649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 348724.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -318027.6660 EKtot = 78521.7780 EPtot = -396549.4440 BOND = 1391.0300 ANGLE = 3719.7513 DIHED = 5406.1005 1-4 NB = 1782.2767 1-4 EEL = 24338.3922 VDWAALS = 52653.6467 EELEC = -485840.6413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5659E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 348725.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318027.3546 EKtot = 78092.8098 EPtot = -396120.1644 BOND = 1383.2735 ANGLE = 3722.5757 DIHED = 5427.0127 1-4 NB = 1795.8889 1-4 EEL = 24391.2882 VDWAALS = 51977.9842 EELEC = -484818.1878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 348726.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318026.3372 EKtot = 78259.2896 EPtot = -396285.6268 BOND = 1428.3845 ANGLE = 3671.3661 DIHED = 5379.0920 1-4 NB = 1806.9208 1-4 EEL = 24398.1654 VDWAALS = 51707.1963 EELEC = -484676.7519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7432E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 348727.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318025.7705 EKtot = 77872.2833 EPtot = -395898.0538 BOND = 1408.0300 ANGLE = 3678.3952 DIHED = 5410.2890 1-4 NB = 1795.6078 1-4 EEL = 24361.2431 VDWAALS = 52156.6277 EELEC = -484708.2467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3966E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 348728.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318026.3806 EKtot = 77973.5337 EPtot = -395999.9143 BOND = 1358.6137 ANGLE = 3668.7289 DIHED = 5425.5593 1-4 NB = 1794.2224 1-4 EEL = 24420.8440 VDWAALS = 51967.3989 EELEC = -484635.2816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3667E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 348729.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318028.4738 EKtot = 78067.9888 EPtot = -396096.4626 BOND = 1376.5067 ANGLE = 3701.7022 DIHED = 5414.4872 1-4 NB = 1830.2410 1-4 EEL = 24478.9074 VDWAALS = 52196.2720 EELEC = -485094.5790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8096E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 348730.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318028.9675 EKtot = 78022.8049 EPtot = -396051.7724 BOND = 1342.0144 ANGLE = 3745.0475 DIHED = 5429.3142 1-4 NB = 1795.4577 1-4 EEL = 24390.5014 VDWAALS = 51515.8993 EELEC = -484270.0068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 348731.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318027.4706 EKtot = 77973.6781 EPtot = -396001.1488 BOND = 1397.8103 ANGLE = 3715.5058 DIHED = 5357.5059 1-4 NB = 1805.8097 1-4 EEL = 24402.1808 VDWAALS = 52952.6863 EELEC = -485632.6475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 348732.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318027.7404 EKtot = 77943.6683 EPtot = -395971.4087 BOND = 1352.7673 ANGLE = 3715.5830 DIHED = 5391.4148 1-4 NB = 1791.8902 1-4 EEL = 24406.2791 VDWAALS = 51647.5701 EELEC = -484276.9133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1551E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 348733.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318027.5042 EKtot = 78015.1886 EPtot = -396042.6928 BOND = 1361.5786 ANGLE = 3722.7881 DIHED = 5430.6735 1-4 NB = 1831.0884 1-4 EEL = 24458.2178 VDWAALS = 53265.8730 EELEC = -486112.9122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8676E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 348734.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318027.4260 EKtot = 78022.7207 EPtot = -396050.1467 BOND = 1385.8330 ANGLE = 3681.5960 DIHED = 5399.6940 1-4 NB = 1782.9658 1-4 EEL = 24376.9989 VDWAALS = 52756.7217 EELEC = -485433.9560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 348735.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318026.6621 EKtot = 78279.2580 EPtot = -396305.9200 BOND = 1421.2888 ANGLE = 3647.6614 DIHED = 5406.5257 1-4 NB = 1766.4050 1-4 EEL = 24334.2959 VDWAALS = 52691.8898 EELEC = -485573.9867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 348736.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318025.8501 EKtot = 78012.3974 EPtot = -396038.2476 BOND = 1405.1812 ANGLE = 3679.2822 DIHED = 5403.0343 1-4 NB = 1791.3697 1-4 EEL = 24448.9980 VDWAALS = 51663.4956 EELEC = -484429.6086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3290E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 348737.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318026.0235 EKtot = 77985.6327 EPtot = -396011.6562 BOND = 1368.1758 ANGLE = 3783.5828 DIHED = 5358.5651 1-4 NB = 1786.9209 1-4 EEL = 24386.8337 VDWAALS = 52450.6856 EELEC = -485146.4201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2795E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 348738.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -318028.6018 EKtot = 78652.2359 EPtot = -396680.8377 BOND = 1398.9852 ANGLE = 3662.1246 DIHED = 5361.9638 1-4 NB = 1802.0190 1-4 EEL = 24356.4538 VDWAALS = 53217.6934 EELEC = -486480.0775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 348739.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318028.9467 EKtot = 78339.8346 EPtot = -396368.7813 BOND = 1370.1152 ANGLE = 3679.8616 DIHED = 5397.8864 1-4 NB = 1771.0394 1-4 EEL = 24346.3406 VDWAALS = 52309.3486 EELEC = -485243.3731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2996E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 348740.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318027.2233 EKtot = 78374.2383 EPtot = -396401.4616 BOND = 1373.1711 ANGLE = 3742.6495 DIHED = 5390.7562 1-4 NB = 1790.3965 1-4 EEL = 24354.1844 VDWAALS = 52420.3589 EELEC = -485472.9782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7185E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 348741.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318028.7897 EKtot = 78165.8065 EPtot = -396194.5962 BOND = 1393.5992 ANGLE = 3647.6088 DIHED = 5413.1668 1-4 NB = 1817.9333 1-4 EEL = 24403.0961 VDWAALS = 52485.0578 EELEC = -485355.0582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6780E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 348742.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318025.8975 EKtot = 78055.2255 EPtot = -396081.1230 BOND = 1400.1715 ANGLE = 3747.7677 DIHED = 5424.5207 1-4 NB = 1789.3399 1-4 EEL = 24427.6232 VDWAALS = 52501.2280 EELEC = -485371.7741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9485E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 348743.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318025.7001 EKtot = 78147.8639 EPtot = -396173.5639 BOND = 1371.2443 ANGLE = 3716.5019 DIHED = 5386.1679 1-4 NB = 1797.1916 1-4 EEL = 24424.6969 VDWAALS = 52169.9230 EELEC = -485039.2896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4281E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 348744.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318027.8535 EKtot = 78312.4103 EPtot = -396340.2637 BOND = 1365.1938 ANGLE = 3760.7729 DIHED = 5389.8340 1-4 NB = 1800.6328 1-4 EEL = 24365.2231 VDWAALS = 52159.1524 EELEC = -485181.0728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 348745.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318027.7991 EKtot = 77995.5709 EPtot = -396023.3700 BOND = 1395.6047 ANGLE = 3681.0580 DIHED = 5431.5808 1-4 NB = 1791.4353 1-4 EEL = 24402.6958 VDWAALS = 52712.1885 EELEC = -485437.9333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3098E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 348746.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318027.2999 EKtot = 77898.5405 EPtot = -395925.8405 BOND = 1369.7547 ANGLE = 3746.4708 DIHED = 5371.2417 1-4 NB = 1809.9102 1-4 EEL = 24394.3146 VDWAALS = 51797.3328 EELEC = -484414.8653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 348747.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318028.4635 EKtot = 78051.8176 EPtot = -396080.2810 BOND = 1381.1885 ANGLE = 3680.0569 DIHED = 5427.8197 1-4 NB = 1793.9716 1-4 EEL = 24400.1681 VDWAALS = 52037.0143 EELEC = -484800.5000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7136E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 348748.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318026.1769 EKtot = 78416.1644 EPtot = -396442.3412 BOND = 1426.0647 ANGLE = 3711.5688 DIHED = 5350.8604 1-4 NB = 1800.9918 1-4 EEL = 24378.7752 VDWAALS = 52706.1374 EELEC = -485816.7396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8397E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 348749.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318027.2226 EKtot = 78036.5506 EPtot = -396063.7732 BOND = 1455.9181 ANGLE = 3655.9797 DIHED = 5370.6853 1-4 NB = 1775.5062 1-4 EEL = 24345.2030 VDWAALS = 52154.7947 EELEC = -484821.8602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8150E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 348750.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318027.2390 EKtot = 78086.5150 EPtot = -396113.7540 BOND = 1423.9397 ANGLE = 3716.6007 DIHED = 5391.9688 1-4 NB = 1803.6622 1-4 EEL = 24462.9522 VDWAALS = 52079.1870 EELEC = -484992.0647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6001E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 348751.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318027.8799 EKtot = 78035.0138 EPtot = -396062.8938 BOND = 1456.7167 ANGLE = 3787.2017 DIHED = 5387.1966 1-4 NB = 1779.5269 1-4 EEL = 24369.2022 VDWAALS = 52696.0113 EELEC = -485538.7492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 348752.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318027.3069 EKtot = 78307.7337 EPtot = -396335.0406 BOND = 1376.6149 ANGLE = 3740.8461 DIHED = 5410.3496 1-4 NB = 1805.5814 1-4 EEL = 24383.6238 VDWAALS = 52340.8781 EELEC = -485392.9344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3522E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 348753.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318028.3911 EKtot = 78193.5623 EPtot = -396221.9534 BOND = 1356.0204 ANGLE = 3777.0396 DIHED = 5392.8048 1-4 NB = 1795.9629 1-4 EEL = 24371.4979 VDWAALS = 52601.3929 EELEC = -485516.6720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9439E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 348754.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318028.6870 EKtot = 78183.9952 EPtot = -396212.6822 BOND = 1441.2859 ANGLE = 3670.7621 DIHED = 5391.5982 1-4 NB = 1773.6731 1-4 EEL = 24404.5733 VDWAALS = 52112.1328 EELEC = -485006.7076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6757E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 348755.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318027.6666 EKtot = 77947.7665 EPtot = -395975.4331 BOND = 1454.6075 ANGLE = 3736.6408 DIHED = 5408.2733 1-4 NB = 1770.6781 1-4 EEL = 24366.5955 VDWAALS = 52396.3193 EELEC = -485108.5476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 348756.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -318029.0023 EKtot = 78514.2925 EPtot = -396543.2947 BOND = 1421.7251 ANGLE = 3752.3060 DIHED = 5374.8836 1-4 NB = 1802.0089 1-4 EEL = 24361.8193 VDWAALS = 52533.0736 EELEC = -485789.1112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 348757.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318027.9488 EKtot = 78040.5208 EPtot = -396068.4696 BOND = 1400.9671 ANGLE = 3730.9033 DIHED = 5365.0904 1-4 NB = 1820.5961 1-4 EEL = 24424.1619 VDWAALS = 51628.1695 EELEC = -484438.3579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8249E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 348758.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -318028.5557 EKtot = 78458.9027 EPtot = -396487.4584 BOND = 1354.9157 ANGLE = 3711.3355 DIHED = 5373.9410 1-4 NB = 1786.2288 1-4 EEL = 24339.8413 VDWAALS = 52036.3352 EELEC = -485090.0559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 348759.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318027.9409 EKtot = 78169.4264 EPtot = -396197.3673 BOND = 1453.7377 ANGLE = 3763.1331 DIHED = 5357.0102 1-4 NB = 1812.0117 1-4 EEL = 24376.7239 VDWAALS = 52612.1984 EELEC = -485572.1822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 348760.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318027.9210 EKtot = 78079.8690 EPtot = -396107.7900 BOND = 1409.7705 ANGLE = 3719.8370 DIHED = 5401.1644 1-4 NB = 1818.4881 1-4 EEL = 24366.0275 VDWAALS = 52201.2289 EELEC = -485024.3065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 348761.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318027.9693 EKtot = 78195.1729 EPtot = -396223.1422 BOND = 1420.1504 ANGLE = 3744.2737 DIHED = 5378.7949 1-4 NB = 1813.2076 1-4 EEL = 24395.6745 VDWAALS = 52148.5963 EELEC = -485123.8397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6445E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 348762.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318028.6719 EKtot = 78402.2216 EPtot = -396430.8936 BOND = 1408.6983 ANGLE = 3717.1233 DIHED = 5418.0582 1-4 NB = 1796.5393 1-4 EEL = 24379.0987 VDWAALS = 51949.4669 EELEC = -485099.8782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 348763.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318028.4535 EKtot = 78135.1870 EPtot = -396163.6406 BOND = 1396.3219 ANGLE = 3765.4816 DIHED = 5399.7187 1-4 NB = 1793.0038 1-4 EEL = 24396.8907 VDWAALS = 52371.3014 EELEC = -485286.3588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6129E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 348764.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318026.0453 EKtot = 77913.3536 EPtot = -395939.3990 BOND = 1426.6106 ANGLE = 3708.6428 DIHED = 5407.5186 1-4 NB = 1811.7657 1-4 EEL = 24337.0914 VDWAALS = 52651.1805 EELEC = -485282.2086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4206E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 348765.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318026.6628 EKtot = 78285.9563 EPtot = -396312.6191 BOND = 1454.1532 ANGLE = 3735.1912 DIHED = 5367.3492 1-4 NB = 1794.2361 1-4 EEL = 24333.4507 VDWAALS = 52370.2004 EELEC = -485367.1999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1213E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 348766.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318026.5463 EKtot = 77873.1701 EPtot = -395899.7164 BOND = 1392.8492 ANGLE = 3707.7594 DIHED = 5408.7203 1-4 NB = 1786.3421 1-4 EEL = 24388.9013 VDWAALS = 52544.2294 EELEC = -485128.5181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2989E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 348767.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318026.2194 EKtot = 78224.6980 EPtot = -396250.9174 BOND = 1423.3344 ANGLE = 3766.2169 DIHED = 5375.2949 1-4 NB = 1808.7630 1-4 EEL = 24350.3876 VDWAALS = 52794.8260 EELEC = -485769.7401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8129E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 348768.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318027.9095 EKtot = 78188.9343 EPtot = -396216.8438 BOND = 1391.3037 ANGLE = 3738.9073 DIHED = 5358.5803 1-4 NB = 1814.0570 1-4 EEL = 24345.6102 VDWAALS = 52566.0687 EELEC = -485431.3710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 348769.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318027.3113 EKtot = 78149.5396 EPtot = -396176.8508 BOND = 1388.3997 ANGLE = 3826.4240 DIHED = 5412.4554 1-4 NB = 1784.9687 1-4 EEL = 24347.1151 VDWAALS = 52677.5631 EELEC = -485613.7767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8109E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 348770.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318028.4397 EKtot = 78332.1083 EPtot = -396360.5480 BOND = 1437.9766 ANGLE = 3653.0890 DIHED = 5391.6040 1-4 NB = 1805.5834 1-4 EEL = 24419.4592 VDWAALS = 52780.3632 EELEC = -485848.6234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 348771.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318026.7687 EKtot = 78071.0357 EPtot = -396097.8044 BOND = 1394.7960 ANGLE = 3726.3227 DIHED = 5401.0169 1-4 NB = 1817.0412 1-4 EEL = 24417.4305 VDWAALS = 52092.4284 EELEC = -484946.8401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 348772.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -318028.7581 EKtot = 78583.0124 EPtot = -396611.7705 BOND = 1353.2348 ANGLE = 3702.6418 DIHED = 5347.4175 1-4 NB = 1791.7678 1-4 EEL = 24353.9267 VDWAALS = 52773.2460 EELEC = -485934.0052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 348773.000 TEMP(K) = 300.08 PRESS = 0.0 Etot = -318025.3246 EKtot = 77718.0997 EPtot = -395743.4244 BOND = 1462.4022 ANGLE = 3749.5591 DIHED = 5367.7427 1-4 NB = 1768.6840 1-4 EEL = 24356.5388 VDWAALS = 51877.9283 EELEC = -484326.2794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3528E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 348774.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318027.9946 EKtot = 78129.3393 EPtot = -396157.3339 BOND = 1369.1207 ANGLE = 3647.8491 DIHED = 5345.4123 1-4 NB = 1795.4546 1-4 EEL = 24440.8989 VDWAALS = 53163.5897 EELEC = -485919.6592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6962E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 348775.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318025.3653 EKtot = 78172.2731 EPtot = -396197.6384 BOND = 1416.8728 ANGLE = 3679.1015 DIHED = 5330.6801 1-4 NB = 1786.1960 1-4 EEL = 24355.7779 VDWAALS = 52583.8791 EELEC = -485350.1458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5065E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 348776.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318026.8144 EKtot = 78013.5256 EPtot = -396040.3400 BOND = 1394.8083 ANGLE = 3704.0184 DIHED = 5416.9180 1-4 NB = 1827.6330 1-4 EEL = 24451.8076 VDWAALS = 52386.6925 EELEC = -485222.2179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7080E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 348777.000 TEMP(K) = 300.23 PRESS = 0.0 Etot = -318026.9064 EKtot = 77757.6391 EPtot = -395784.5454 BOND = 1426.0879 ANGLE = 3727.6219 DIHED = 5394.0166 1-4 NB = 1790.6139 1-4 EEL = 24333.3409 VDWAALS = 52723.9924 EELEC = -485180.2191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8439E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 348778.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318027.2906 EKtot = 78139.9154 EPtot = -396167.2060 BOND = 1413.3318 ANGLE = 3713.0460 DIHED = 5404.1673 1-4 NB = 1785.7951 1-4 EEL = 24348.3962 VDWAALS = 52019.9500 EELEC = -484851.8924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 348779.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318028.3415 EKtot = 78133.3565 EPtot = -396161.6980 BOND = 1448.7048 ANGLE = 3672.0420 DIHED = 5353.5148 1-4 NB = 1805.3847 1-4 EEL = 24359.4591 VDWAALS = 52469.5530 EELEC = -485270.3563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 348780.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318025.0875 EKtot = 78072.1876 EPtot = -396097.2751 BOND = 1436.6525 ANGLE = 3698.8655 DIHED = 5352.7500 1-4 NB = 1799.7917 1-4 EEL = 24389.9385 VDWAALS = 52314.9814 EELEC = -485090.2547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9534E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 348781.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -318027.0225 EKtot = 78622.0064 EPtot = -396649.0289 BOND = 1392.9173 ANGLE = 3735.8747 DIHED = 5388.3288 1-4 NB = 1816.6197 1-4 EEL = 24393.0328 VDWAALS = 52765.8458 EELEC = -486141.6480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 348782.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318028.0347 EKtot = 78250.2386 EPtot = -396278.2733 BOND = 1391.0151 ANGLE = 3707.5494 DIHED = 5384.6059 1-4 NB = 1785.5296 1-4 EEL = 24351.4365 VDWAALS = 52843.9542 EELEC = -485742.3640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6232E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 348783.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318025.8764 EKtot = 77951.1503 EPtot = -395977.0267 BOND = 1446.7926 ANGLE = 3734.1629 DIHED = 5399.6192 1-4 NB = 1774.6155 1-4 EEL = 24342.3433 VDWAALS = 52676.6056 EELEC = -485351.1658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 348784.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318026.6766 EKtot = 78066.2731 EPtot = -396092.9497 BOND = 1390.6026 ANGLE = 3678.4841 DIHED = 5375.3827 1-4 NB = 1787.3161 1-4 EEL = 24361.7518 VDWAALS = 52173.0915 EELEC = -484859.5785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7945E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 348785.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318026.7937 EKtot = 78066.6139 EPtot = -396093.4076 BOND = 1395.8611 ANGLE = 3744.5675 DIHED = 5350.3619 1-4 NB = 1802.3081 1-4 EEL = 24475.4747 VDWAALS = 52129.7073 EELEC = -484991.6882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4072E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 348786.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318026.5180 EKtot = 78095.7786 EPtot = -396122.2966 BOND = 1358.2121 ANGLE = 3739.3205 DIHED = 5407.4788 1-4 NB = 1782.0178 1-4 EEL = 24320.5105 VDWAALS = 52522.8003 EELEC = -485252.6366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5828E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 348787.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318028.3041 EKtot = 78071.7193 EPtot = -396100.0235 BOND = 1394.5269 ANGLE = 3707.7478 DIHED = 5379.8032 1-4 NB = 1811.9075 1-4 EEL = 24402.8481 VDWAALS = 52251.6354 EELEC = -485048.4924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1154E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 348788.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318026.3407 EKtot = 78077.8236 EPtot = -396104.1643 BOND = 1405.6550 ANGLE = 3666.9954 DIHED = 5394.0411 1-4 NB = 1837.0357 1-4 EEL = 24438.4471 VDWAALS = 52321.3595 EELEC = -485167.6981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8509E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 348789.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318027.2394 EKtot = 77980.3291 EPtot = -396007.5684 BOND = 1420.3171 ANGLE = 3688.3585 DIHED = 5385.3990 1-4 NB = 1809.6467 1-4 EEL = 24395.2628 VDWAALS = 52469.0479 EELEC = -485175.6005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 348790.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318025.4875 EKtot = 77993.4640 EPtot = -396018.9515 BOND = 1394.3000 ANGLE = 3724.7276 DIHED = 5386.4286 1-4 NB = 1787.2318 1-4 EEL = 24326.4798 VDWAALS = 52429.4511 EELEC = -485067.5702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1666E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 348791.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318026.3093 EKtot = 77883.3956 EPtot = -395909.7049 BOND = 1394.2141 ANGLE = 3726.3100 DIHED = 5400.9169 1-4 NB = 1814.7322 1-4 EEL = 24378.1079 VDWAALS = 52303.2582 EELEC = -484927.2442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 348792.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318025.3609 EKtot = 78168.2471 EPtot = -396193.6080 BOND = 1427.6573 ANGLE = 3730.2217 DIHED = 5394.1130 1-4 NB = 1781.4348 1-4 EEL = 24365.8467 VDWAALS = 52031.0584 EELEC = -484923.9400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8026E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 348793.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318026.6724 EKtot = 78275.2998 EPtot = -396301.9722 BOND = 1383.0007 ANGLE = 3680.5245 DIHED = 5378.4760 1-4 NB = 1812.5795 1-4 EEL = 24329.4414 VDWAALS = 52334.0971 EELEC = -485220.0915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6749E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 348794.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318026.0205 EKtot = 77966.7990 EPtot = -395992.8195 BOND = 1400.6156 ANGLE = 3730.5549 DIHED = 5370.0914 1-4 NB = 1808.4194 1-4 EEL = 24333.1985 VDWAALS = 52256.2023 EELEC = -484891.9016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8041E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 348795.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318026.6585 EKtot = 77907.8238 EPtot = -395934.4823 BOND = 1360.9249 ANGLE = 3752.0282 DIHED = 5446.9455 1-4 NB = 1815.8461 1-4 EEL = 24375.5313 VDWAALS = 52612.4619 EELEC = -485298.2202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7789E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 348796.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318026.9234 EKtot = 78212.0675 EPtot = -396238.9909 BOND = 1393.7833 ANGLE = 3746.0744 DIHED = 5411.9652 1-4 NB = 1807.9019 1-4 EEL = 24258.9354 VDWAALS = 52373.7936 EELEC = -485231.4447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 348797.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318026.8975 EKtot = 77802.5827 EPtot = -395829.4801 BOND = 1404.3807 ANGLE = 3751.7587 DIHED = 5381.5246 1-4 NB = 1834.3282 1-4 EEL = 24335.6809 VDWAALS = 52866.2545 EELEC = -485403.4078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 348798.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318027.6153 EKtot = 78280.5035 EPtot = -396308.1187 BOND = 1403.9434 ANGLE = 3699.8696 DIHED = 5409.3515 1-4 NB = 1811.2945 1-4 EEL = 24350.0466 VDWAALS = 52882.7625 EELEC = -485865.3868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 348799.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318027.4220 EKtot = 78167.8963 EPtot = -396195.3184 BOND = 1418.2112 ANGLE = 3738.5022 DIHED = 5369.3402 1-4 NB = 1771.1351 1-4 EEL = 24261.9422 VDWAALS = 52695.4560 EELEC = -485449.9053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 348800.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -318026.5560 EKtot = 77776.2417 EPtot = -395802.7978 BOND = 1380.7146 ANGLE = 3702.8976 DIHED = 5369.5517 1-4 NB = 1810.8280 1-4 EEL = 24356.7593 VDWAALS = 52641.7219 EELEC = -485065.2710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8476E-05 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 348800.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318027.3475 EKtot = 78138.8686 EPtot = -396166.2160 BOND = 1395.4566 ANGLE = 3713.0749 DIHED = 5400.8607 1-4 NB = 1791.8834 1-4 EEL = 24359.6867 VDWAALS = 52433.2014 EELEC = -485260.3799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7901E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 348800.000 TEMP(K) = 0.68 PRESS = 0.0 Etot = 0.9851 EKtot = 175.9001 EPtot = 176.2325 BOND = 31.4348 ANGLE = 44.7298 DIHED = 25.4991 1-4 NB = 17.8841 1-4 EEL = 42.7798 VDWAALS = 319.3088 EELEC = 388.8795 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.1235 Ewald error estimate: 0.4424E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 9123.82 30.91 | Nonbond 19656.45 66.59 | Bond 3.84 0.01 | Angle 29.09 0.10 | Dihedral 115.71 0.39 | Shake 168.27 0.57 | RunMD 421.35 1.43 | Other 1.17 0.00 | ------------------------------ | Total 29519.70 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 894.30 3.03 | Build List 916.83 3.11 | --------------------------------- | Total 1811.14 6.14 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 11375.97 38.54 | Exclude Masked 233.45 0.79 | Other 1238.57 4.20 | --------------------------------- | Total 12847.98 43.52 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 366.87 1.24 | Grid Charges 291.43 0.99 | Scalar Sum 1308.78 4.43 | Gradient Sum 463.80 1.57 | FFT 2510.76 8.51 | --------------------------------- | Total 4941.64 16.74 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.23 0.16 | Image Reassign 8.89 0.03 | FFT Reassign 0.07 0.00 | ------------------------------------ | Total 55.19 0.19 | Master Setup CPU time: 1.01 seconds | Master NonSetup CPU time: 30974.89 seconds | Master Total CPU time: 30975.90 seconds 8.60 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 31055 seconds | Master Total wall time: 31056 seconds 8.63 hours