------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 04/11/2009 at 14:00:23 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp350_prod48.out | INPCRD: 116_1XCK_apo_temp350_prod47.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp350_prod48.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp350_prod48.mdcrd | MDINFO: mdinfo |LOGFILE: logfile Here is the input file: MD simulation NVE &cntrl imin= 0, irest= 1, ntx = 5, ntb = 1, cut = 10, ntc = 2, ntf = 2, tol = 0.000001, ntt = 0, nstlim = 500000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 50000, ioutfm = 1, &ewald dsum_tol = 0.000001, / | Conditional Compilation Defines Used: | DIRFRC_COMTRANS | DIRFRC_EFS | MPI | PUBFFT | BINTRAJ | Largest sphere to fit in unit cell has radius = 86.961 | New format PARM file being parsed. | Version = 1.000 Date = 04/02/08 Time = 00:12:36 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 742804 NTYPES = 16 NBONH = 688820 MBONA = 54376 NTHETH = 127246 MTHETA = 73430 NPHIH = 237510 MPHIA = 172886 NHPARM = 0 NPARM = 0 NNB = 1449036 NRES = 218374 NBONA = 54376 NTHETA = 73430 NPHIA = 172886 NUMBND = 37 NUMANG = 73 NPTRA = 43 NATYP = 28 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 31 31 31 | Direct force subcell size = 6.8713 6.8713 6.8713 BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1000, ntrx = 1, ntwr = 50000 iwrap = 0, ntwx = 10000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 500000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00000 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 213.010 Box Y = 213.010 Box Z = 213.010 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 216 NFFT2 = 216 NFFT3 = 216 Cutoff= 10.000 Tol =0.100E-05 Ewald Coefficient = 0.31234 Interpolation order = 4 | PMEMD ewald parallel performance parameters: | block_fft = 1 | fft_blk_y_divisor = 4 | excl_recip = 1 | excl_master = 1 | atm_redist_freq = 32 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 75100.000 ps Number of triangulated 3-point waters found: 211038 Sum of charges from parm topology file = ************ Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 23182840 | Integers 25908593 | Nonbonded Pairs Initial Allocation: 2273676 | Running AMBER/MPI version on 256 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8987E-11 at 2.875760 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.77 |--------------------------------------------------- check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000 TIME(PS) = 75101.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526851.7602 EKtot = 532463.1120 EPtot = -2059314.8721 BOND = 22351.8293 ANGLE = 58846.4535 DIHED = 77489.1074 1-4 NB = 25683.6205 1-4 EEL = 341059.3505 VDWAALS = 215961.5307 EELEC = -2800706.7641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 75102.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526852.9237 EKtot = 532992.1064 EPtot = -2059845.0301 BOND = 22256.4239 ANGLE = 58461.7883 DIHED = 77481.6168 1-4 NB = 25657.2805 1-4 EEL = 341235.0918 VDWAALS = 216849.5751 EELEC = -2801786.8064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 75103.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526852.5963 EKtot = 532490.3539 EPtot = -2059342.9502 BOND = 22040.2647 ANGLE = 58733.1591 DIHED = 77456.4997 1-4 NB = 25728.6181 1-4 EEL = 341068.8248 VDWAALS = 217163.0661 EELEC = -2801533.3826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 75104.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526852.6308 EKtot = 532867.5721 EPtot = -2059720.2029 BOND = 21969.1342 ANGLE = 58629.1593 DIHED = 77454.9474 1-4 NB = 25847.3251 1-4 EEL = 341685.1354 VDWAALS = 216341.9142 EELEC = -2801647.8185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 75105.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526854.4656 EKtot = 532688.6149 EPtot = -2059543.0805 BOND = 22058.9678 ANGLE = 58477.6117 DIHED = 77587.7996 1-4 NB = 25687.0596 1-4 EEL = 341155.8040 VDWAALS = 217143.3365 EELEC = -2801653.6598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 75106.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526850.9257 EKtot = 533291.6892 EPtot = -2060142.6149 BOND = 22202.4855 ANGLE = 58422.5252 DIHED = 77270.5892 1-4 NB = 25558.3925 1-4 EEL = 341617.5200 VDWAALS = 218465.1225 EELEC = -2803679.2498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 75107.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526858.7644 EKtot = 532834.1979 EPtot = -2059692.9623 BOND = 21869.5751 ANGLE = 58559.3248 DIHED = 77525.4996 1-4 NB = 25594.9038 1-4 EEL = 341343.5315 VDWAALS = 218083.7943 EELEC = -2802669.5913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 75108.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526857.8612 EKtot = 533302.3998 EPtot = -2060160.2610 BOND = 22085.0782 ANGLE = 58571.9441 DIHED = 77454.5755 1-4 NB = 25723.8043 1-4 EEL = 341413.0000 VDWAALS = 216300.7488 EELEC = -2801709.4118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 75109.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526852.8828 EKtot = 533243.3033 EPtot = -2060096.1861 BOND = 22067.4290 ANGLE = 58736.6652 DIHED = 77591.7317 1-4 NB = 25562.1977 1-4 EEL = 341441.2055 VDWAALS = 217548.1983 EELEC = -2803043.6136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 75110.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526858.1987 EKtot = 532723.2183 EPtot = -2059581.4171 BOND = 22025.0466 ANGLE = 58826.0500 DIHED = 77560.3638 1-4 NB = 25738.2960 1-4 EEL = 341546.4749 VDWAALS = 216505.1803 EELEC = -2801782.8287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 75111.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526853.3873 EKtot = 532772.5378 EPtot = -2059625.9251 BOND = 22201.0063 ANGLE = 58590.1965 DIHED = 77523.6133 1-4 NB = 25752.0668 1-4 EEL = 341367.2316 VDWAALS = 217402.8961 EELEC = -2802462.9356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 75112.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526854.8256 EKtot = 533333.4481 EPtot = -2060188.2737 BOND = 21936.9912 ANGLE = 58605.3666 DIHED = 77392.8953 1-4 NB = 25624.7209 1-4 EEL = 341233.6558 VDWAALS = 218759.0072 EELEC = -2803740.9106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 75113.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526858.2077 EKtot = 533358.6287 EPtot = -2060216.8364 BOND = 22064.2281 ANGLE = 58418.3717 DIHED = 77316.3348 1-4 NB = 25688.8373 1-4 EEL = 341586.1299 VDWAALS = 217269.9559 EELEC = -2802560.6941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 75114.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1526848.0109 EKtot = 532088.6585 EPtot = -2058936.6693 BOND = 21990.1999 ANGLE = 58834.9264 DIHED = 77611.1269 1-4 NB = 25715.7102 1-4 EEL = 341584.4189 VDWAALS = 215708.9854 EELEC = -2800382.0371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 75115.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526853.8164 EKtot = 533145.2819 EPtot = -2059999.0983 BOND = 21987.6812 ANGLE = 58881.6220 DIHED = 77528.3026 1-4 NB = 25603.0795 1-4 EEL = 341213.3064 VDWAALS = 219129.5449 EELEC = -2804342.6350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 75116.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526852.6173 EKtot = 533301.8973 EPtot = -2060154.5146 BOND = 22038.8494 ANGLE = 58678.2525 DIHED = 77455.2314 1-4 NB = 25622.6808 1-4 EEL = 341183.3297 VDWAALS = 216673.7919 EELEC = -2801806.6502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 75117.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526852.4137 EKtot = 532411.3035 EPtot = -2059263.7171 BOND = 22279.6940 ANGLE = 58448.3312 DIHED = 77347.7061 1-4 NB = 25596.6104 1-4 EEL = 341310.3017 VDWAALS = 217462.8227 EELEC = -2801709.1833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 75118.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526854.6117 EKtot = 533584.1082 EPtot = -2060438.7199 BOND = 22046.0917 ANGLE = 58725.5556 DIHED = 77561.3658 1-4 NB = 25584.7228 1-4 EEL = 341131.0977 VDWAALS = 218466.6711 EELEC = -2803954.2246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 75119.000 TEMP(K) = 348.97 PRESS = 0.0 Etot = -1526857.1355 EKtot = 533832.7257 EPtot = -2060689.8612 BOND = 22143.3964 ANGLE = 58462.3073 DIHED = 77522.9773 1-4 NB = 25559.7539 1-4 EEL = 341437.7106 VDWAALS = 218278.7332 EELEC = -2804094.7399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 75120.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526859.6944 EKtot = 533255.1347 EPtot = -2060114.8291 BOND = 22193.4881 ANGLE = 58575.3739 DIHED = 77452.3294 1-4 NB = 25618.6723 1-4 EEL = 341021.1444 VDWAALS = 216000.0398 EELEC = -2800975.8770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 75121.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526860.7762 EKtot = 532931.6984 EPtot = -2059792.4746 BOND = 21858.1653 ANGLE = 58630.4252 DIHED = 77414.5117 1-4 NB = 25644.8405 1-4 EEL = 341559.9356 VDWAALS = 217956.1843 EELEC = -2802856.5372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 75122.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526861.1157 EKtot = 533208.4993 EPtot = -2060069.6149 BOND = 22004.5964 ANGLE = 58437.6357 DIHED = 77305.6227 1-4 NB = 25811.5326 1-4 EEL = 341416.8636 VDWAALS = 216800.9754 EELEC = -2801846.8415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 75123.000 TEMP(K) = 349.14 PRESS = 0.0 Etot = -1526856.0873 EKtot = 534083.0335 EPtot = -2060939.1208 BOND = 22016.7633 ANGLE = 58495.0661 DIHED = 77540.7920 1-4 NB = 25729.2010 1-4 EEL = 341418.9350 VDWAALS = 217406.4939 EELEC = -2803546.3722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 75124.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526855.4265 EKtot = 533540.5696 EPtot = -2060395.9961 BOND = 22161.8817 ANGLE = 58525.4070 DIHED = 77590.2686 1-4 NB = 25572.7248 1-4 EEL = 341581.2470 VDWAALS = 217448.5009 EELEC = -2803276.0260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 75125.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526861.8313 EKtot = 533344.7720 EPtot = -2060206.6033 BOND = 22066.4866 ANGLE = 58698.9265 DIHED = 77455.3230 1-4 NB = 25730.7947 1-4 EEL = 341562.6030 VDWAALS = 216612.6358 EELEC = -2802333.3730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 75126.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526857.5401 EKtot = 532566.1374 EPtot = -2059423.6776 BOND = 21991.6861 ANGLE = 58735.1057 DIHED = 77498.5692 1-4 NB = 25614.7766 1-4 EEL = 341563.0799 VDWAALS = 218106.3652 EELEC = -2802933.2602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 75127.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526858.2429 EKtot = 533181.9442 EPtot = -2060040.1871 BOND = 22092.0802 ANGLE = 58413.6617 DIHED = 77350.2821 1-4 NB = 25739.2869 1-4 EEL = 341632.7794 VDWAALS = 217323.1944 EELEC = -2802591.4719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 75128.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526853.2101 EKtot = 532810.1573 EPtot = -2059663.3675 BOND = 22037.7383 ANGLE = 58898.5703 DIHED = 77324.7340 1-4 NB = 25636.4165 1-4 EEL = 341244.9221 VDWAALS = 216268.2254 EELEC = -2801073.9741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 75129.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526858.4303 EKtot = 533234.2978 EPtot = -2060092.7281 BOND = 22089.0057 ANGLE = 58318.9969 DIHED = 77487.5032 1-4 NB = 25665.0074 1-4 EEL = 341523.8940 VDWAALS = 216311.0747 EELEC = -2801488.2101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 75130.000 TEMP(K) = 347.75 PRESS = 0.0 Etot = -1526850.5349 EKtot = 531960.0720 EPtot = -2058810.6069 BOND = 22094.4922 ANGLE = 58762.7158 DIHED = 77349.5252 1-4 NB = 25558.6270 1-4 EEL = 341252.1663 VDWAALS = 217045.7751 EELEC = -2800873.9085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 75131.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526855.7312 EKtot = 533398.1260 EPtot = -2060253.8572 BOND = 22034.2034 ANGLE = 58593.1861 DIHED = 77421.8169 1-4 NB = 25621.8957 1-4 EEL = 341423.5669 VDWAALS = 217353.6400 EELEC = -2802702.1663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 75132.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526845.5330 EKtot = 532882.6757 EPtot = -2059728.2087 BOND = 22042.0199 ANGLE = 58633.1013 DIHED = 77319.2678 1-4 NB = 25515.1092 1-4 EEL = 341689.1588 VDWAALS = 216798.2941 EELEC = -2801725.1598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 75133.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526854.0540 EKtot = 533492.6303 EPtot = -2060346.6843 BOND = 22093.3138 ANGLE = 58331.1001 DIHED = 77387.0449 1-4 NB = 25806.2819 1-4 EEL = 341477.6429 VDWAALS = 216888.7117 EELEC = -2802330.7797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 75134.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526855.5737 EKtot = 533298.1890 EPtot = -2060153.7627 BOND = 22171.6550 ANGLE = 58307.2854 DIHED = 77410.6846 1-4 NB = 25682.5885 1-4 EEL = 341305.4388 VDWAALS = 217640.4722 EELEC = -2802671.8871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 75135.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526855.3267 EKtot = 532728.8776 EPtot = -2059584.2044 BOND = 22110.4615 ANGLE = 58444.4786 DIHED = 77495.9448 1-4 NB = 25683.7520 1-4 EEL = 341302.8927 VDWAALS = 217577.1171 EELEC = -2802198.8510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 75136.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526853.4596 EKtot = 533266.1683 EPtot = -2060119.6279 BOND = 22034.7911 ANGLE = 58384.6279 DIHED = 77497.2477 1-4 NB = 25657.2734 1-4 EEL = 341342.4098 VDWAALS = 216379.3595 EELEC = -2801415.3373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 75137.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526850.0198 EKtot = 532591.5245 EPtot = -2059441.5443 BOND = 22412.7096 ANGLE = 58399.4404 DIHED = 77425.7323 1-4 NB = 25775.0587 1-4 EEL = 341399.4461 VDWAALS = 215985.1632 EELEC = -2800839.0947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 75138.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1526850.1797 EKtot = 532078.1100 EPtot = -2058928.2898 BOND = 22385.4396 ANGLE = 58711.2301 DIHED = 77458.7591 1-4 NB = 25507.2663 1-4 EEL = 341151.8428 VDWAALS = 217281.8546 EELEC = -2801424.6823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 75139.000 TEMP(K) = 349.10 PRESS = 0.0 Etot = -1526855.6119 EKtot = 534029.7991 EPtot = -2060885.4110 BOND = 22103.4317 ANGLE = 58789.7944 DIHED = 77531.2081 1-4 NB = 25570.8830 1-4 EEL = 341250.5158 VDWAALS = 218157.5480 EELEC = -2804288.7919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 75140.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526848.1455 EKtot = 533262.2436 EPtot = -2060110.3891 BOND = 22241.7154 ANGLE = 58937.7344 DIHED = 77613.3449 1-4 NB = 25559.2319 1-4 EEL = 341061.4048 VDWAALS = 217912.3785 EELEC = -2803436.1990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 75141.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526850.7975 EKtot = 533012.4918 EPtot = -2059863.2893 BOND = 22468.1326 ANGLE = 58562.5738 DIHED = 77431.8500 1-4 NB = 25612.0712 1-4 EEL = 341450.2229 VDWAALS = 218427.5204 EELEC = -2803815.6601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 75142.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526858.5239 EKtot = 532626.5422 EPtot = -2059485.0661 BOND = 22058.0275 ANGLE = 58572.2098 DIHED = 77485.5447 1-4 NB = 25658.4415 1-4 EEL = 341362.8552 VDWAALS = 216288.0446 EELEC = -2800910.1894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 75143.000 TEMP(K) = 347.50 PRESS = 0.0 Etot = -1526850.7243 EKtot = 531586.4846 EPtot = -2058437.2090 BOND = 22341.4801 ANGLE = 58574.5648 DIHED = 77634.4165 1-4 NB = 25609.5279 1-4 EEL = 341299.2645 VDWAALS = 218335.5725 EELEC = -2802232.0352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 75144.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526857.8758 EKtot = 532963.0326 EPtot = -2059820.9084 BOND = 22070.6450 ANGLE = 58544.7862 DIHED = 77402.7504 1-4 NB = 25704.5092 1-4 EEL = 341316.4533 VDWAALS = 216541.1452 EELEC = -2801401.1977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 75145.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526861.9294 EKtot = 533273.4471 EPtot = -2060135.3764 BOND = 22056.2681 ANGLE = 58539.5059 DIHED = 77502.5122 1-4 NB = 25773.7687 1-4 EEL = 341303.0893 VDWAALS = 216100.0244 EELEC = -2801410.5451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 75146.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526860.0314 EKtot = 533458.8325 EPtot = -2060318.8639 BOND = 21973.3350 ANGLE = 58209.1506 DIHED = 77408.2149 1-4 NB = 25663.9664 1-4 EEL = 341500.6664 VDWAALS = 216543.0417 EELEC = -2801617.2389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 75147.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526856.2340 EKtot = 533103.2596 EPtot = -2059959.4936 BOND = 21805.5751 ANGLE = 58703.5376 DIHED = 77284.7438 1-4 NB = 25749.4376 1-4 EEL = 341167.7368 VDWAALS = 217666.0781 EELEC = -2802336.6026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 75148.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1526855.5182 EKtot = 532084.8923 EPtot = -2058940.4105 BOND = 21935.1722 ANGLE = 58519.4967 DIHED = 77647.6498 1-4 NB = 25673.4145 1-4 EEL = 341009.4871 VDWAALS = 215231.3249 EELEC = -2798956.9557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 75149.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526857.9741 EKtot = 533128.3954 EPtot = -2059986.3694 BOND = 21860.3633 ANGLE = 58377.4964 DIHED = 77516.7598 1-4 NB = 25802.1926 1-4 EEL = 341572.3694 VDWAALS = 218015.7894 EELEC = -2803131.3402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 75150.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526855.0450 EKtot = 532567.0374 EPtot = -2059422.0825 BOND = 21827.1098 ANGLE = 58591.5198 DIHED = 77511.1138 1-4 NB = 25666.2633 1-4 EEL = 341146.2057 VDWAALS = 216810.0082 EELEC = -2800974.3030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 75151.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526857.6125 EKtot = 533076.5104 EPtot = -2059934.1229 BOND = 21833.3335 ANGLE = 58415.9581 DIHED = 77384.7468 1-4 NB = 25671.7173 1-4 EEL = 341559.4142 VDWAALS = 216797.5514 EELEC = -2801596.8443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 75152.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1526850.7201 EKtot = 532256.7726 EPtot = -2059107.4927 BOND = 22225.2869 ANGLE = 58312.3052 DIHED = 77368.3471 1-4 NB = 25653.8457 1-4 EEL = 341538.3365 VDWAALS = 217704.2642 EELEC = -2801909.8783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 75153.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526860.6215 EKtot = 533196.8340 EPtot = -2060057.4554 BOND = 22116.3194 ANGLE = 58044.7371 DIHED = 77459.8457 1-4 NB = 25647.8014 1-4 EEL = 341267.2426 VDWAALS = 216533.6807 EELEC = -2801127.0823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 75154.000 TEMP(K) = 349.03 PRESS = 0.0 Etot = -1526855.3331 EKtot = 533914.4299 EPtot = -2060769.7631 BOND = 22142.1130 ANGLE = 58385.2913 DIHED = 77546.4284 1-4 NB = 25703.8881 1-4 EEL = 341537.1845 VDWAALS = 216455.1945 EELEC = -2802539.8628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 75155.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526851.6252 EKtot = 533533.9602 EPtot = -2060385.5854 BOND = 22165.6394 ANGLE = 58537.5270 DIHED = 77568.6442 1-4 NB = 25652.7619 1-4 EEL = 341408.2129 VDWAALS = 217300.4808 EELEC = -2803018.8516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 75156.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526853.5131 EKtot = 533222.4566 EPtot = -2060075.9698 BOND = 21992.0318 ANGLE = 58895.6158 DIHED = 77530.8639 1-4 NB = 25601.7177 1-4 EEL = 341409.3821 VDWAALS = 217795.2344 EELEC = -2803300.8154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 75157.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526857.4770 EKtot = 533004.1510 EPtot = -2059861.6279 BOND = 21998.0388 ANGLE = 58288.1050 DIHED = 77381.8212 1-4 NB = 25722.3571 1-4 EEL = 341362.6886 VDWAALS = 216495.7862 EELEC = -2801110.4249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 75158.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526855.3073 EKtot = 532787.4294 EPtot = -2059642.7367 BOND = 21971.6520 ANGLE = 58255.8614 DIHED = 77402.6545 1-4 NB = 25680.5280 1-4 EEL = 341373.6230 VDWAALS = 217998.8889 EELEC = -2802325.9443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 75159.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526857.2686 EKtot = 532787.9021 EPtot = -2059645.1707 BOND = 21994.0667 ANGLE = 58151.5579 DIHED = 77251.5366 1-4 NB = 25573.0341 1-4 EEL = 341382.6390 VDWAALS = 217293.5425 EELEC = -2801291.5475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 75160.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1526848.7131 EKtot = 532259.8743 EPtot = -2059108.5874 BOND = 22064.6729 ANGLE = 58278.6295 DIHED = 77508.9131 1-4 NB = 25568.5397 1-4 EEL = 341441.1617 VDWAALS = 217730.0421 EELEC = -2801700.5464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 75161.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526850.5210 EKtot = 533562.7196 EPtot = -2060413.2407 BOND = 22134.8791 ANGLE = 58490.0642 DIHED = 77247.5642 1-4 NB = 25567.5309 1-4 EEL = 341350.9253 VDWAALS = 217836.2686 EELEC = -2803040.4730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 75162.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526857.7522 EKtot = 532635.8842 EPtot = -2059493.6363 BOND = 21921.0484 ANGLE = 58394.0108 DIHED = 77375.8530 1-4 NB = 25543.7284 1-4 EEL = 341373.9418 VDWAALS = 216808.5676 EELEC = -2800910.7861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 75163.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526856.9516 EKtot = 533049.8695 EPtot = -2059906.8211 BOND = 21944.0618 ANGLE = 58382.6476 DIHED = 77310.5207 1-4 NB = 25693.6330 1-4 EEL = 341153.1454 VDWAALS = 217344.8553 EELEC = -2801735.6849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 75164.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526863.0250 EKtot = 532995.0540 EPtot = -2059858.0790 BOND = 21893.0895 ANGLE = 58338.2937 DIHED = 77428.3200 1-4 NB = 25703.1623 1-4 EEL = 341380.2681 VDWAALS = 215993.5932 EELEC = -2800594.8058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 75165.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526858.7884 EKtot = 532809.6847 EPtot = -2059668.4731 BOND = 22064.5570 ANGLE = 58091.4456 DIHED = 77436.5694 1-4 NB = 25618.5173 1-4 EEL = 341479.3707 VDWAALS = 218061.1437 EELEC = -2802420.0768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 75166.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526852.5497 EKtot = 532497.8291 EPtot = -2059350.3788 BOND = 21930.3969 ANGLE = 58547.6411 DIHED = 77322.1101 1-4 NB = 25656.8665 1-4 EEL = 341645.3642 VDWAALS = 217197.3842 EELEC = -2801650.1418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 75167.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526855.4803 EKtot = 532527.8132 EPtot = -2059383.2935 BOND = 22112.4294 ANGLE = 58395.1954 DIHED = 77336.7978 1-4 NB = 25664.5696 1-4 EEL = 341570.6840 VDWAALS = 217474.7166 EELEC = -2801937.6863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 75168.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526855.2126 EKtot = 532902.6426 EPtot = -2059757.8552 BOND = 22075.4303 ANGLE = 58458.4844 DIHED = 77604.3518 1-4 NB = 25560.8449 1-4 EEL = 341451.7241 VDWAALS = 218029.3698 EELEC = -2802938.0606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 75169.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526853.6071 EKtot = 532531.4372 EPtot = -2059385.0443 BOND = 22047.4318 ANGLE = 58533.0392 DIHED = 77374.5892 1-4 NB = 25709.1617 1-4 EEL = 341636.7835 VDWAALS = 216363.8401 EELEC = -2801049.8897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 75170.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526850.6393 EKtot = 533032.9922 EPtot = -2059883.6315 BOND = 22145.0582 ANGLE = 58775.3184 DIHED = 77286.4922 1-4 NB = 25534.3889 1-4 EEL = 341279.1170 VDWAALS = 216210.1559 EELEC = -2801114.1621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 75171.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526857.7871 EKtot = 532803.7143 EPtot = -2059661.5015 BOND = 22075.7399 ANGLE = 58529.7041 DIHED = 77375.4472 1-4 NB = 25693.7250 1-4 EEL = 341480.3522 VDWAALS = 216525.5493 EELEC = -2801342.0193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 75172.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526855.9537 EKtot = 532652.7375 EPtot = -2059508.6912 BOND = 22183.8509 ANGLE = 58625.0381 DIHED = 77388.9456 1-4 NB = 25577.5754 1-4 EEL = 341554.3316 VDWAALS = 215753.8389 EELEC = -2800592.2717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 75173.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526851.6982 EKtot = 533203.9828 EPtot = -2060055.6809 BOND = 22374.3248 ANGLE = 58652.0642 DIHED = 77353.8691 1-4 NB = 25585.5344 1-4 EEL = 341231.5663 VDWAALS = 217348.9508 EELEC = -2802601.9905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 75174.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526854.2786 EKtot = 532673.2878 EPtot = -2059527.5663 BOND = 22010.4662 ANGLE = 58909.4424 DIHED = 77504.1395 1-4 NB = 25749.5806 1-4 EEL = 341450.9056 VDWAALS = 217283.3636 EELEC = -2802435.4642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 75175.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526855.3417 EKtot = 533193.3455 EPtot = -2060048.6873 BOND = 22250.8583 ANGLE = 58637.9751 DIHED = 77423.3269 1-4 NB = 25621.9829 1-4 EEL = 340939.5067 VDWAALS = 216875.0718 EELEC = -2801797.4089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 75176.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526859.9271 EKtot = 533078.6466 EPtot = -2059938.5737 BOND = 21995.1500 ANGLE = 58598.8358 DIHED = 77439.9318 1-4 NB = 25645.6218 1-4 EEL = 341352.2736 VDWAALS = 217994.9838 EELEC = -2802965.3704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 75177.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526854.0706 EKtot = 532414.9353 EPtot = -2059269.0059 BOND = 21900.0552 ANGLE = 58515.0322 DIHED = 77363.1042 1-4 NB = 25804.3431 1-4 EEL = 341529.8693 VDWAALS = 215777.8202 EELEC = -2800159.2301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 75178.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526853.3415 EKtot = 533591.7024 EPtot = -2060445.0439 BOND = 22317.1400 ANGLE = 58380.3053 DIHED = 77577.0285 1-4 NB = 25647.5095 1-4 EEL = 341003.2451 VDWAALS = 217526.2176 EELEC = -2802896.4899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 75179.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526858.3326 EKtot = 533538.2167 EPtot = -2060396.5493 BOND = 21995.9675 ANGLE = 58440.5036 DIHED = 77359.6334 1-4 NB = 25787.4778 1-4 EEL = 341486.4443 VDWAALS = 218044.3256 EELEC = -2803510.9016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 75180.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526855.1722 EKtot = 533224.2737 EPtot = -2060079.4459 BOND = 21910.0644 ANGLE = 58928.9178 DIHED = 77305.8684 1-4 NB = 25578.7604 1-4 EEL = 341406.4208 VDWAALS = 217007.6196 EELEC = -2802217.0973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 75181.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526859.5804 EKtot = 533234.7134 EPtot = -2060094.2938 BOND = 21875.5153 ANGLE = 58369.0136 DIHED = 77388.7251 1-4 NB = 25902.0671 1-4 EEL = 341791.7059 VDWAALS = 217509.9772 EELEC = -2802931.2980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 75182.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526853.0586 EKtot = 532838.6193 EPtot = -2059691.6779 BOND = 22183.6752 ANGLE = 58757.9825 DIHED = 77612.0578 1-4 NB = 25702.5601 1-4 EEL = 341322.9380 VDWAALS = 214990.8279 EELEC = -2800261.7194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 75183.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526854.4090 EKtot = 533574.4251 EPtot = -2060428.8340 BOND = 22053.3621 ANGLE = 58408.9215 DIHED = 77339.3955 1-4 NB = 25594.8673 1-4 EEL = 341429.2205 VDWAALS = 217388.8171 EELEC = -2802643.4179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 75184.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526855.2878 EKtot = 532688.2893 EPtot = -2059543.5770 BOND = 22317.4774 ANGLE = 58547.9307 DIHED = 77444.6054 1-4 NB = 25622.9322 1-4 EEL = 341336.8661 VDWAALS = 216684.5375 EELEC = -2801497.9262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 75185.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526851.0897 EKtot = 533371.7357 EPtot = -2060222.8254 BOND = 22005.5366 ANGLE = 58641.5061 DIHED = 77341.8486 1-4 NB = 25737.0418 1-4 EEL = 341517.9883 VDWAALS = 216738.8000 EELEC = -2802205.5469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 75186.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526846.0268 EKtot = 532569.1953 EPtot = -2059415.2221 BOND = 22381.6311 ANGLE = 58520.5373 DIHED = 77219.9050 1-4 NB = 25650.6805 1-4 EEL = 341531.2205 VDWAALS = 217431.7640 EELEC = -2802150.9604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 75187.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526851.4955 EKtot = 532917.1728 EPtot = -2059768.6683 BOND = 22205.8804 ANGLE = 58444.6945 DIHED = 77271.4293 1-4 NB = 25654.9641 1-4 EEL = 341162.4064 VDWAALS = 217235.0945 EELEC = -2801743.1374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 75188.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526857.1773 EKtot = 533393.5913 EPtot = -2060250.7685 BOND = 22101.1317 ANGLE = 58651.6821 DIHED = 77436.3055 1-4 NB = 25653.0869 1-4 EEL = 341537.9733 VDWAALS = 218355.2473 EELEC = -2803986.1953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 75189.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526855.7383 EKtot = 533494.9835 EPtot = -2060350.7218 BOND = 22180.3362 ANGLE = 58517.3711 DIHED = 77343.4783 1-4 NB = 25669.5833 1-4 EEL = 341611.8067 VDWAALS = 217462.9599 EELEC = -2803136.2572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 75190.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526850.2518 EKtot = 533303.1513 EPtot = -2060153.4031 BOND = 21968.2751 ANGLE = 58449.6783 DIHED = 77449.6697 1-4 NB = 25661.9040 1-4 EEL = 341489.6317 VDWAALS = 218142.0083 EELEC = -2803314.5701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 75191.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526849.9579 EKtot = 532873.5124 EPtot = -2059723.4703 BOND = 21913.5788 ANGLE = 58605.6045 DIHED = 77513.3710 1-4 NB = 25632.4017 1-4 EEL = 341477.8671 VDWAALS = 215942.8086 EELEC = -2800809.1020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 75192.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526855.2218 EKtot = 533069.6213 EPtot = -2059924.8431 BOND = 22057.6318 ANGLE = 58470.7407 DIHED = 77414.6580 1-4 NB = 25755.7268 1-4 EEL = 341406.1877 VDWAALS = 215739.8850 EELEC = -2800769.6731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 75193.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526853.8319 EKtot = 533155.4673 EPtot = -2060009.2992 BOND = 21965.1369 ANGLE = 58350.9029 DIHED = 77466.2060 1-4 NB = 25781.4776 1-4 EEL = 341330.3450 VDWAALS = 216687.1442 EELEC = -2801590.5118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 75194.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526852.5828 EKtot = 532912.8071 EPtot = -2059765.3899 BOND = 22040.8635 ANGLE = 58387.2447 DIHED = 77373.5739 1-4 NB = 25724.6643 1-4 EEL = 341368.1513 VDWAALS = 217049.7014 EELEC = -2801709.5891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 75195.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526858.3626 EKtot = 532763.6582 EPtot = -2059622.0208 BOND = 21994.6322 ANGLE = 58112.8771 DIHED = 77407.3151 1-4 NB = 25622.6381 1-4 EEL = 341679.3232 VDWAALS = 217501.2480 EELEC = -2801940.0544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 75196.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526857.3248 EKtot = 533272.6676 EPtot = -2060129.9925 BOND = 22075.3106 ANGLE = 58506.2262 DIHED = 77205.7052 1-4 NB = 25750.6112 1-4 EEL = 341259.5398 VDWAALS = 216554.3027 EELEC = -2801481.6883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 75197.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526853.7438 EKtot = 533188.9148 EPtot = -2060042.6586 BOND = 21884.0539 ANGLE = 58482.8691 DIHED = 77181.8809 1-4 NB = 25636.5534 1-4 EEL = 341776.5549 VDWAALS = 217626.2891 EELEC = -2802630.8599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 75198.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526857.7188 EKtot = 533691.3799 EPtot = -2060549.0988 BOND = 21926.8933 ANGLE = 57991.5024 DIHED = 77517.0108 1-4 NB = 25771.0157 1-4 EEL = 341771.2480 VDWAALS = 217773.9776 EELEC = -2803300.7466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 75199.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526855.5075 EKtot = 532779.5555 EPtot = -2059635.0630 BOND = 22188.5592 ANGLE = 58110.6194 DIHED = 77367.6659 1-4 NB = 25558.2630 1-4 EEL = 341292.9400 VDWAALS = 216592.9200 EELEC = -2800746.0305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 75200.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526854.6513 EKtot = 532763.3024 EPtot = -2059617.9537 BOND = 21825.1367 ANGLE = 58570.5768 DIHED = 77417.1523 1-4 NB = 25703.7392 1-4 EEL = 341584.2878 VDWAALS = 215458.9344 EELEC = -2800177.7807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 75201.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526854.1371 EKtot = 533101.4096 EPtot = -2059955.5468 BOND = 21931.6111 ANGLE = 58377.7975 DIHED = 77442.9993 1-4 NB = 25724.6011 1-4 EEL = 341324.4733 VDWAALS = 217490.0893 EELEC = -2802247.1183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 75202.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526857.6835 EKtot = 533153.0198 EPtot = -2060010.7033 BOND = 22045.5103 ANGLE = 58222.2636 DIHED = 77340.9692 1-4 NB = 25630.1480 1-4 EEL = 341373.2872 VDWAALS = 217503.9484 EELEC = -2802126.8300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 75203.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526856.6650 EKtot = 532712.7884 EPtot = -2059569.4533 BOND = 21984.1458 ANGLE = 58181.5049 DIHED = 77353.7173 1-4 NB = 25682.2034 1-4 EEL = 341433.3731 VDWAALS = 216573.8069 EELEC = -2800778.2048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 75204.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526846.7092 EKtot = 532322.2416 EPtot = -2059168.9508 BOND = 22134.8904 ANGLE = 58259.2776 DIHED = 77387.0336 1-4 NB = 25739.0377 1-4 EEL = 341379.8490 VDWAALS = 217393.1013 EELEC = -2801462.1404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 75205.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526851.7366 EKtot = 532472.6223 EPtot = -2059324.3589 BOND = 21936.4898 ANGLE = 58346.9603 DIHED = 77442.7800 1-4 NB = 25667.0069 1-4 EEL = 341595.0022 VDWAALS = 217566.5040 EELEC = -2801879.1021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 75206.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526849.3342 EKtot = 533084.9839 EPtot = -2059934.3181 BOND = 21820.2713 ANGLE = 58499.9411 DIHED = 77693.2336 1-4 NB = 25635.3585 1-4 EEL = 341299.2037 VDWAALS = 217712.2680 EELEC = -2802594.5944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 75207.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526844.3022 EKtot = 532294.6665 EPtot = -2059138.9687 BOND = 22031.7716 ANGLE = 58660.0869 DIHED = 77520.9578 1-4 NB = 25643.2116 1-4 EEL = 341369.0365 VDWAALS = 217298.3998 EELEC = -2801662.4330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 75208.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526848.6858 EKtot = 532557.2024 EPtot = -2059405.8881 BOND = 22031.6675 ANGLE = 58459.8620 DIHED = 77418.2627 1-4 NB = 25596.4110 1-4 EEL = 341618.7679 VDWAALS = 215994.4297 EELEC = -2800525.2889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 75209.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526858.4197 EKtot = 532724.3911 EPtot = -2059582.8108 BOND = 21861.9836 ANGLE = 58403.8789 DIHED = 77526.0893 1-4 NB = 25711.4507 1-4 EEL = 341492.1654 VDWAALS = 216564.0737 EELEC = -2801142.4522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 75210.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526855.3300 EKtot = 532902.9958 EPtot = -2059758.3257 BOND = 21925.8415 ANGLE = 58391.0354 DIHED = 77593.1747 1-4 NB = 25529.6658 1-4 EEL = 341550.6681 VDWAALS = 215842.6679 EELEC = -2800591.3792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 75211.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1526861.4163 EKtot = 533881.7459 EPtot = -2060743.1622 BOND = 22104.1063 ANGLE = 58048.7021 DIHED = 77622.1199 1-4 NB = 25621.4382 1-4 EEL = 341313.0909 VDWAALS = 216532.3709 EELEC = -2801984.9906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 75212.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526855.5596 EKtot = 533081.7143 EPtot = -2059937.2739 BOND = 21971.0027 ANGLE = 58165.8460 DIHED = 77370.8825 1-4 NB = 25583.5446 1-4 EEL = 341534.0803 VDWAALS = 217409.8413 EELEC = -2801972.4714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 75213.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526859.2322 EKtot = 533293.9817 EPtot = -2060153.2139 BOND = 21948.8775 ANGLE = 57985.9964 DIHED = 77520.0224 1-4 NB = 25714.5230 1-4 EEL = 341455.9806 VDWAALS = 215653.8629 EELEC = -2800432.4767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 75214.000 TEMP(K) = 347.80 PRESS = 0.0 Etot = -1526850.5571 EKtot = 532037.7041 EPtot = -2058888.2613 BOND = 21715.9959 ANGLE = 58421.8383 DIHED = 77447.5474 1-4 NB = 25733.6216 1-4 EEL = 341397.7145 VDWAALS = 217389.4042 EELEC = -2800994.3831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 75215.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526849.0633 EKtot = 532701.3425 EPtot = -2059550.4058 BOND = 22269.4528 ANGLE = 58163.2183 DIHED = 77585.0608 1-4 NB = 25696.7536 1-4 EEL = 341326.4916 VDWAALS = 217622.4053 EELEC = -2802213.7882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 75216.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526855.6859 EKtot = 532841.9164 EPtot = -2059697.6023 BOND = 22047.0287 ANGLE = 58290.9143 DIHED = 77356.3792 1-4 NB = 25633.2793 1-4 EEL = 341245.4703 VDWAALS = 216268.6991 EELEC = -2800539.3733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 75217.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526854.2479 EKtot = 533560.2486 EPtot = -2060414.4965 BOND = 21993.8500 ANGLE = 58149.3338 DIHED = 77394.4564 1-4 NB = 25675.6447 1-4 EEL = 341702.4993 VDWAALS = 217272.3841 EELEC = -2802602.6650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 75218.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526852.4480 EKtot = 532846.4400 EPtot = -2059698.8880 BOND = 21831.2610 ANGLE = 58337.3857 DIHED = 77303.1411 1-4 NB = 25706.9692 1-4 EEL = 341594.2918 VDWAALS = 216946.0478 EELEC = -2801417.9845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 75219.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526846.7518 EKtot = 532738.9439 EPtot = -2059585.6956 BOND = 22207.8556 ANGLE = 58410.7625 DIHED = 77537.6102 1-4 NB = 25704.8254 1-4 EEL = 341260.4638 VDWAALS = 217503.8113 EELEC = -2802211.0245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 75220.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526849.2144 EKtot = 532550.2014 EPtot = -2059399.4158 BOND = 22111.2190 ANGLE = 58395.7814 DIHED = 77498.0775 1-4 NB = 25623.2822 1-4 EEL = 341472.5870 VDWAALS = 217665.6319 EELEC = -2802165.9948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 75221.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526851.3616 EKtot = 532734.8550 EPtot = -2059586.2166 BOND = 21955.7927 ANGLE = 58334.0632 DIHED = 77434.2155 1-4 NB = 25722.4747 1-4 EEL = 341848.9678 VDWAALS = 217308.2192 EELEC = -2802189.9497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 75222.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526850.8542 EKtot = 533170.6613 EPtot = -2060021.5155 BOND = 21935.4786 ANGLE = 58793.5406 DIHED = 77430.4187 1-4 NB = 25592.5497 1-4 EEL = 341435.1955 VDWAALS = 216418.5670 EELEC = -2801627.2656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 75223.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526853.7901 EKtot = 533023.6748 EPtot = -2059877.4650 BOND = 22001.4967 ANGLE = 58469.2679 DIHED = 77430.7267 1-4 NB = 25668.8829 1-4 EEL = 341370.7648 VDWAALS = 216936.9932 EELEC = -2801755.5972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 75224.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526855.5403 EKtot = 532781.3889 EPtot = -2059636.9291 BOND = 22058.2779 ANGLE = 58484.6171 DIHED = 77354.8847 1-4 NB = 25600.6915 1-4 EEL = 341287.6183 VDWAALS = 216180.5263 EELEC = -2800603.5450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 75225.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526852.7501 EKtot = 533080.1168 EPtot = -2059932.8669 BOND = 21989.7051 ANGLE = 58461.5874 DIHED = 77548.6964 1-4 NB = 25663.7551 1-4 EEL = 341620.8437 VDWAALS = 217023.2500 EELEC = -2802240.7047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 75226.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526847.6923 EKtot = 533155.5999 EPtot = -2060003.2922 BOND = 21980.7023 ANGLE = 58383.3480 DIHED = 77508.4546 1-4 NB = 25663.6100 1-4 EEL = 341825.2428 VDWAALS = 217640.0206 EELEC = -2803004.6706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 75227.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526843.9499 EKtot = 532619.5351 EPtot = -2059463.4850 BOND = 22169.3451 ANGLE = 58829.1381 DIHED = 77265.9755 1-4 NB = 25633.5619 1-4 EEL = 341455.0198 VDWAALS = 216368.1866 EELEC = -2801184.7120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 75228.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526849.3175 EKtot = 532873.8778 EPtot = -2059723.1954 BOND = 22238.7439 ANGLE = 58176.2029 DIHED = 77446.2409 1-4 NB = 25676.2657 1-4 EEL = 341423.9949 VDWAALS = 217133.7482 EELEC = -2801818.3920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 75229.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526852.8339 EKtot = 532335.3708 EPtot = -2059188.2046 BOND = 22136.0265 ANGLE = 58481.1479 DIHED = 77542.8117 1-4 NB = 25692.1870 1-4 EEL = 341220.7712 VDWAALS = 216830.6589 EELEC = -2801091.8078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 75230.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526854.0625 EKtot = 532451.6175 EPtot = -2059305.6800 BOND = 21921.6883 ANGLE = 58415.1399 DIHED = 77316.1861 1-4 NB = 25645.3169 1-4 EEL = 341456.8463 VDWAALS = 217476.0522 EELEC = -2801536.9097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 75231.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526852.8029 EKtot = 532794.8491 EPtot = -2059647.6519 BOND = 22175.8298 ANGLE = 58391.4431 DIHED = 77399.0856 1-4 NB = 25693.5982 1-4 EEL = 341403.5890 VDWAALS = 217727.1291 EELEC = -2802438.3268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 75232.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526851.7589 EKtot = 532983.3247 EPtot = -2059835.0835 BOND = 21827.5137 ANGLE = 58272.5253 DIHED = 77386.0025 1-4 NB = 25711.1531 1-4 EEL = 341744.5661 VDWAALS = 217047.8853 EELEC = -2801824.7295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 75233.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526853.9389 EKtot = 532565.1596 EPtot = -2059419.0985 BOND = 22016.9839 ANGLE = 58335.6063 DIHED = 77500.2149 1-4 NB = 25651.6143 1-4 EEL = 341519.9919 VDWAALS = 216878.7769 EELEC = -2801322.2867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 75234.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526856.6408 EKtot = 533744.1568 EPtot = -2060600.7976 BOND = 21934.1288 ANGLE = 58463.6170 DIHED = 77394.2104 1-4 NB = 25589.0729 1-4 EEL = 341445.4934 VDWAALS = 217090.2027 EELEC = -2802517.5227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 75235.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526848.5883 EKtot = 532841.0902 EPtot = -2059689.6785 BOND = 22402.0907 ANGLE = 58397.6702 DIHED = 77462.4181 1-4 NB = 25651.7143 1-4 EEL = 341392.4142 VDWAALS = 217542.3528 EELEC = -2802538.3388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 75236.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526851.8062 EKtot = 532543.8128 EPtot = -2059395.6190 BOND = 21959.7509 ANGLE = 58874.6496 DIHED = 77320.3841 1-4 NB = 25599.4084 1-4 EEL = 341329.7827 VDWAALS = 217373.0130 EELEC = -2801852.6078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 75237.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526855.9705 EKtot = 532856.8043 EPtot = -2059712.7749 BOND = 21958.9588 ANGLE = 58146.9022 DIHED = 77551.4467 1-4 NB = 25648.6488 1-4 EEL = 341350.7550 VDWAALS = 216659.3452 EELEC = -2801028.8316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 75238.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526851.4820 EKtot = 533090.0215 EPtot = -2059941.5036 BOND = 22088.1178 ANGLE = 58391.7118 DIHED = 77544.3374 1-4 NB = 25718.7094 1-4 EEL = 341662.1699 VDWAALS = 218008.0545 EELEC = -2803354.6043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 75239.000 TEMP(K) = 347.56 PRESS = 0.0 Etot = -1526852.3641 EKtot = 531675.4252 EPtot = -2058527.7894 BOND = 22062.3527 ANGLE = 58092.3440 DIHED = 77693.9561 1-4 NB = 25774.8199 1-4 EEL = 341406.0992 VDWAALS = 215851.1617 EELEC = -2799408.5229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 75240.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526853.6368 EKtot = 533736.1188 EPtot = -2060589.7557 BOND = 21864.7526 ANGLE = 58283.1476 DIHED = 77395.1088 1-4 NB = 25720.8166 1-4 EEL = 341443.7166 VDWAALS = 217697.0114 EELEC = -2802994.3094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 75241.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526853.3646 EKtot = 533218.9422 EPtot = -2060072.3068 BOND = 21816.7888 ANGLE = 58350.9344 DIHED = 77481.6339 1-4 NB = 25654.3534 1-4 EEL = 341477.3354 VDWAALS = 216968.1906 EELEC = -2801821.5431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 75242.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526856.9365 EKtot = 532599.7499 EPtot = -2059456.6864 BOND = 21888.5891 ANGLE = 58581.7658 DIHED = 77254.1510 1-4 NB = 25753.6125 1-4 EEL = 341668.2069 VDWAALS = 217369.0920 EELEC = -2801972.1037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 75243.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526853.9708 EKtot = 532801.0244 EPtot = -2059654.9953 BOND = 21936.3214 ANGLE = 58578.5392 DIHED = 77410.9433 1-4 NB = 25643.7174 1-4 EEL = 341365.8938 VDWAALS = 216972.6976 EELEC = -2801563.1080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 75244.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526852.0389 EKtot = 532930.5682 EPtot = -2059782.6071 BOND = 22139.2673 ANGLE = 58422.5524 DIHED = 77528.6465 1-4 NB = 25611.2920 1-4 EEL = 341244.6904 VDWAALS = 216597.3176 EELEC = -2801326.3733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 75245.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526854.5519 EKtot = 533455.9015 EPtot = -2060310.4534 BOND = 21971.7693 ANGLE = 58386.1959 DIHED = 77402.8032 1-4 NB = 25758.8295 1-4 EEL = 341719.4505 VDWAALS = 216581.3527 EELEC = -2802130.8545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 75246.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526853.5007 EKtot = 532762.4704 EPtot = -2059615.9711 BOND = 22073.5612 ANGLE = 58270.4602 DIHED = 77611.5528 1-4 NB = 25636.4727 1-4 EEL = 341496.8157 VDWAALS = 216325.6197 EELEC = -2801030.4534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 75247.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526853.5733 EKtot = 533106.4958 EPtot = -2059960.0692 BOND = 22005.4906 ANGLE = 58243.2143 DIHED = 77366.3629 1-4 NB = 25748.4495 1-4 EEL = 341639.1746 VDWAALS = 216967.9158 EELEC = -2801930.6770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 75248.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526857.4243 EKtot = 533219.2879 EPtot = -2060076.7122 BOND = 21948.0050 ANGLE = 58364.0683 DIHED = 77645.5179 1-4 NB = 25710.7556 1-4 EEL = 341567.8655 VDWAALS = 217813.3654 EELEC = -2803126.2899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 75249.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526855.9568 EKtot = 533033.4131 EPtot = -2059889.3699 BOND = 22043.8066 ANGLE = 58387.3750 DIHED = 77531.1955 1-4 NB = 25798.7540 1-4 EEL = 341511.7884 VDWAALS = 217737.6596 EELEC = -2802899.9490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 75250.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526849.4716 EKtot = 532792.9091 EPtot = -2059642.3807 BOND = 22124.7539 ANGLE = 58364.0459 DIHED = 77454.7058 1-4 NB = 25715.4216 1-4 EEL = 341589.2184 VDWAALS = 217964.2898 EELEC = -2802854.8161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 75251.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526847.6379 EKtot = 532616.7407 EPtot = -2059464.3786 BOND = 22012.8784 ANGLE = 58666.1397 DIHED = 77459.2133 1-4 NB = 25774.1873 1-4 EEL = 341386.6097 VDWAALS = 216353.9287 EELEC = -2801117.3357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 75252.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526852.7029 EKtot = 532486.4316 EPtot = -2059339.1345 BOND = 22207.9865 ANGLE = 58565.6505 DIHED = 77564.6730 1-4 NB = 25633.9325 1-4 EEL = 341261.3557 VDWAALS = 216452.5723 EELEC = -2801025.3049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 75253.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526852.1747 EKtot = 532463.8114 EPtot = -2059315.9862 BOND = 22048.9435 ANGLE = 58584.2018 DIHED = 77403.3557 1-4 NB = 25599.0922 1-4 EEL = 341400.4742 VDWAALS = 216877.7402 EELEC = -2801229.7937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 75254.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526856.3315 EKtot = 533377.3741 EPtot = -2060233.7056 BOND = 22140.0443 ANGLE = 58373.6943 DIHED = 77560.6736 1-4 NB = 25735.7014 1-4 EEL = 341248.1718 VDWAALS = 217282.3511 EELEC = -2802574.3420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 75255.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1526844.8287 EKtot = 532099.9951 EPtot = -2058944.8237 BOND = 21940.5607 ANGLE = 58539.4166 DIHED = 77386.2518 1-4 NB = 25683.1623 1-4 EEL = 341237.5952 VDWAALS = 217979.5648 EELEC = -2801711.3751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 75256.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526849.7948 EKtot = 533017.1841 EPtot = -2059866.9789 BOND = 22154.1595 ANGLE = 58264.7733 DIHED = 77575.0267 1-4 NB = 25653.3223 1-4 EEL = 341165.6185 VDWAALS = 217433.9524 EELEC = -2802113.8317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 75257.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526850.2530 EKtot = 532744.0441 EPtot = -2059594.2972 BOND = 21874.7816 ANGLE = 58871.0685 DIHED = 77423.7887 1-4 NB = 25794.1370 1-4 EEL = 341334.4676 VDWAALS = 217545.0680 EELEC = -2802437.6085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 75258.000 TEMP(K) = 347.75 PRESS = 0.0 Etot = -1526850.5515 EKtot = 531969.4285 EPtot = -2058819.9799 BOND = 22018.2876 ANGLE = 58719.9632 DIHED = 77450.4432 1-4 NB = 25732.0180 1-4 EEL = 341173.8260 VDWAALS = 216311.3287 EELEC = -2800225.8466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 75259.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526856.7753 EKtot = 533056.1695 EPtot = -2059912.9449 BOND = 21957.1511 ANGLE = 58571.0641 DIHED = 77434.8796 1-4 NB = 25761.4832 1-4 EEL = 341586.4246 VDWAALS = 217668.5567 EELEC = -2802892.5041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 75260.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526854.9275 EKtot = 532768.2079 EPtot = -2059623.1354 BOND = 22286.0515 ANGLE = 58591.3521 DIHED = 77517.0329 1-4 NB = 25714.0368 1-4 EEL = 341142.9370 VDWAALS = 217370.5416 EELEC = -2802245.0874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 75261.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1526854.6527 EKtot = 532099.7898 EPtot = -2058954.4425 BOND = 22036.2486 ANGLE = 58550.6471 DIHED = 77436.7010 1-4 NB = 25719.6625 1-4 EEL = 341572.2870 VDWAALS = 216971.1115 EELEC = -2801241.1001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 75262.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526854.1557 EKtot = 533205.0635 EPtot = -2060059.2193 BOND = 21871.8622 ANGLE = 58648.6627 DIHED = 77459.0841 1-4 NB = 25628.4026 1-4 EEL = 341109.8343 VDWAALS = 217982.1537 EELEC = -2802759.2188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 75263.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526854.7771 EKtot = 532295.9744 EPtot = -2059150.7515 BOND = 21988.6852 ANGLE = 58436.7043 DIHED = 77460.3407 1-4 NB = 25663.8015 1-4 EEL = 341226.3438 VDWAALS = 216973.7816 EELEC = -2800900.4086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 75264.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526851.7979 EKtot = 532398.5289 EPtot = -2059250.3268 BOND = 22077.3573 ANGLE = 58492.8286 DIHED = 77329.8482 1-4 NB = 25712.7129 1-4 EEL = 341248.8603 VDWAALS = 217151.0941 EELEC = -2801263.0282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 75265.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526857.4984 EKtot = 533717.0347 EPtot = -2060574.5331 BOND = 22060.4746 ANGLE = 58482.4757 DIHED = 77486.4108 1-4 NB = 25471.3864 1-4 EEL = 341270.1376 VDWAALS = 217233.9124 EELEC = -2802579.3306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 75266.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526854.1823 EKtot = 532372.3879 EPtot = -2059226.5702 BOND = 22078.8176 ANGLE = 58474.0046 DIHED = 77379.5410 1-4 NB = 25544.3115 1-4 EEL = 341121.0529 VDWAALS = 216603.0378 EELEC = -2800427.3357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 75267.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526850.1748 EKtot = 532981.3437 EPtot = -2059831.5185 BOND = 21847.0517 ANGLE = 58774.9583 DIHED = 77485.0962 1-4 NB = 25562.2750 1-4 EEL = 341339.5185 VDWAALS = 215872.0157 EELEC = -2800712.4339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 75268.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526853.8256 EKtot = 533137.2012 EPtot = -2059991.0267 BOND = 22041.6704 ANGLE = 58252.5186 DIHED = 77453.2769 1-4 NB = 25710.0841 1-4 EEL = 341376.5133 VDWAALS = 217792.3330 EELEC = -2802617.4230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 75269.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526855.0363 EKtot = 533331.4243 EPtot = -2060186.4607 BOND = 22063.0715 ANGLE = 58362.7092 DIHED = 77332.4125 1-4 NB = 25628.2627 1-4 EEL = 341354.3142 VDWAALS = 216471.0016 EELEC = -2801398.2324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 75270.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526857.0893 EKtot = 532216.8817 EPtot = -2059073.9710 BOND = 21783.9149 ANGLE = 58503.6936 DIHED = 77359.9780 1-4 NB = 25681.4011 1-4 EEL = 341408.5977 VDWAALS = 217806.7225 EELEC = -2801618.2788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 75271.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526849.3168 EKtot = 532662.9203 EPtot = -2059512.2371 BOND = 21757.4203 ANGLE = 58315.9695 DIHED = 77611.4786 1-4 NB = 25740.5858 1-4 EEL = 341311.7858 VDWAALS = 217108.3292 EELEC = -2801357.8063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 75272.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526855.7934 EKtot = 533360.2357 EPtot = -2060216.0291 BOND = 21961.5911 ANGLE = 58056.5531 DIHED = 77535.2284 1-4 NB = 25777.6515 1-4 EEL = 341210.7286 VDWAALS = 216322.5529 EELEC = -2801080.3348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 75273.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526855.3355 EKtot = 532577.8612 EPtot = -2059433.1967 BOND = 22163.8015 ANGLE = 58358.4125 DIHED = 77495.8828 1-4 NB = 25670.8991 1-4 EEL = 341165.7365 VDWAALS = 215637.9293 EELEC = -2799925.8583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 75274.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526851.9476 EKtot = 532574.7530 EPtot = -2059426.7006 BOND = 22079.9327 ANGLE = 58394.2284 DIHED = 77587.8639 1-4 NB = 25578.1394 1-4 EEL = 341320.4758 VDWAALS = 218001.3523 EELEC = -2802388.6930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 75275.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526847.9925 EKtot = 532789.1207 EPtot = -2059637.1132 BOND = 22216.2274 ANGLE = 58453.2198 DIHED = 77470.7338 1-4 NB = 25665.9207 1-4 EEL = 341211.8432 VDWAALS = 215537.2812 EELEC = -2800192.3393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 75276.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526848.2690 EKtot = 532856.4484 EPtot = -2059704.7174 BOND = 22139.1560 ANGLE = 58704.5083 DIHED = 77381.2211 1-4 NB = 25570.6018 1-4 EEL = 341347.4142 VDWAALS = 217394.8126 EELEC = -2802242.4314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 75277.000 TEMP(K) = 347.62 PRESS = 0.0 Etot = -1526843.5694 EKtot = 531764.6274 EPtot = -2058608.1968 BOND = 21998.3379 ANGLE = 58853.7444 DIHED = 77617.7925 1-4 NB = 25611.5881 1-4 EEL = 341132.2588 VDWAALS = 216916.8597 EELEC = -2800738.7781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 75278.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526848.3597 EKtot = 533261.8639 EPtot = -2060110.2236 BOND = 22091.4214 ANGLE = 58535.7861 DIHED = 77295.9443 1-4 NB = 25724.2006 1-4 EEL = 341361.3348 VDWAALS = 217123.5311 EELEC = -2802242.4419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 75279.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526850.5917 EKtot = 532511.4652 EPtot = -2059362.0569 BOND = 21979.3454 ANGLE = 58726.1455 DIHED = 77516.4826 1-4 NB = 25815.2882 1-4 EEL = 341323.8604 VDWAALS = 217757.1914 EELEC = -2802480.3702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 75280.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526846.5226 EKtot = 532636.4901 EPtot = -2059483.0126 BOND = 21957.7961 ANGLE = 58502.7677 DIHED = 77623.0440 1-4 NB = 25701.9540 1-4 EEL = 341602.7153 VDWAALS = 216701.6729 EELEC = -2801572.9626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 75281.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526844.9574 EKtot = 532948.7939 EPtot = -2059793.7512 BOND = 22133.1525 ANGLE = 58176.8432 DIHED = 77601.4208 1-4 NB = 25674.2407 1-4 EEL = 341296.5779 VDWAALS = 216512.3359 EELEC = -2801188.3224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 75282.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526852.8588 EKtot = 532921.8941 EPtot = -2059774.7530 BOND = 21976.9300 ANGLE = 58196.1342 DIHED = 77570.6123 1-4 NB = 25738.8530 1-4 EEL = 341630.8642 VDWAALS = 217640.1021 EELEC = -2802528.2488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 75283.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526845.5314 EKtot = 532590.9689 EPtot = -2059436.5003 BOND = 22038.6198 ANGLE = 58341.8562 DIHED = 77489.0839 1-4 NB = 25660.9415 1-4 EEL = 341489.3274 VDWAALS = 217387.9145 EELEC = -2801844.2436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 75284.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526849.2665 EKtot = 532879.8063 EPtot = -2059729.0727 BOND = 21844.5721 ANGLE = 58212.7615 DIHED = 77441.1495 1-4 NB = 25660.0267 1-4 EEL = 341531.6206 VDWAALS = 216570.0047 EELEC = -2800989.2078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 75285.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526843.8278 EKtot = 533210.7045 EPtot = -2060054.5323 BOND = 21632.9637 ANGLE = 58592.6591 DIHED = 77469.2028 1-4 NB = 25649.4385 1-4 EEL = 341397.0934 VDWAALS = 216510.0948 EELEC = -2801305.9846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 75286.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1526845.3939 EKtot = 532286.8497 EPtot = -2059132.2436 BOND = 21725.6034 ANGLE = 58357.8286 DIHED = 77540.9522 1-4 NB = 25706.6402 1-4 EEL = 341194.6243 VDWAALS = 217881.1859 EELEC = -2801539.0781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 75287.000 TEMP(K) = 347.87 PRESS = 0.0 Etot = -1526848.4327 EKtot = 532149.6530 EPtot = -2058998.0857 BOND = 21894.4316 ANGLE = 58367.0073 DIHED = 77497.9803 1-4 NB = 25700.3093 1-4 EEL = 341449.5366 VDWAALS = 217614.5960 EELEC = -2801521.9467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 75288.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526846.4763 EKtot = 532589.8015 EPtot = -2059436.2778 BOND = 21953.5317 ANGLE = 58638.5044 DIHED = 77393.0625 1-4 NB = 25693.4677 1-4 EEL = 341206.2165 VDWAALS = 216950.9432 EELEC = -2801272.0038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 75289.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526843.7710 EKtot = 533359.9921 EPtot = -2060203.7631 BOND = 22098.0315 ANGLE = 58265.9167 DIHED = 77347.4579 1-4 NB = 25628.7030 1-4 EEL = 341220.5071 VDWAALS = 218162.5582 EELEC = -2802926.9373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 75290.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526847.0600 EKtot = 532630.5704 EPtot = -2059477.6304 BOND = 22021.3454 ANGLE = 58436.3343 DIHED = 77408.3674 1-4 NB = 25647.3161 1-4 EEL = 341359.9438 VDWAALS = 218886.6107 EELEC = -2803237.5480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 75291.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526847.3077 EKtot = 533493.3916 EPtot = -2060340.6993 BOND = 21956.3184 ANGLE = 58442.5105 DIHED = 77665.3270 1-4 NB = 25715.2388 1-4 EEL = 341416.8806 VDWAALS = 218503.5129 EELEC = -2804040.4874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 75292.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526848.8452 EKtot = 533222.2568 EPtot = -2060071.1020 BOND = 21883.5122 ANGLE = 58452.0157 DIHED = 77447.2491 1-4 NB = 25749.3214 1-4 EEL = 341479.4058 VDWAALS = 216799.2264 EELEC = -2801881.8325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 75293.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526850.9021 EKtot = 533671.8052 EPtot = -2060522.7073 BOND = 22090.3147 ANGLE = 58353.1550 DIHED = 77596.1977 1-4 NB = 25728.5248 1-4 EEL = 341375.7777 VDWAALS = 215515.9153 EELEC = -2801182.5924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 75294.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526852.7273 EKtot = 533154.9391 EPtot = -2060007.6663 BOND = 21950.7608 ANGLE = 58648.9690 DIHED = 77527.9591 1-4 NB = 25659.7515 1-4 EEL = 341305.7865 VDWAALS = 217474.0917 EELEC = -2802574.9850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 75295.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526857.3279 EKtot = 532587.3891 EPtot = -2059444.7170 BOND = 22038.9625 ANGLE = 58254.0834 DIHED = 77604.8596 1-4 NB = 25551.5187 1-4 EEL = 341286.6296 VDWAALS = 216801.8500 EELEC = -2800982.6208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 75296.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526853.1876 EKtot = 533408.3247 EPtot = -2060261.5122 BOND = 22211.5661 ANGLE = 58579.6356 DIHED = 77375.8440 1-4 NB = 25622.4000 1-4 EEL = 341388.9614 VDWAALS = 215808.4474 EELEC = -2801248.3667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 75297.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526847.5851 EKtot = 532347.0262 EPtot = -2059194.6113 BOND = 22166.6624 ANGLE = 58652.1981 DIHED = 77471.6567 1-4 NB = 25593.2084 1-4 EEL = 341648.4605 VDWAALS = 218992.3501 EELEC = -2803719.1475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 75298.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526850.2194 EKtot = 533688.4202 EPtot = -2060538.6396 BOND = 22186.7864 ANGLE = 58340.4133 DIHED = 77441.9791 1-4 NB = 25636.1663 1-4 EEL = 341527.7349 VDWAALS = 216102.8010 EELEC = -2801774.5207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 75299.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526847.1569 EKtot = 532780.6085 EPtot = -2059627.7655 BOND = 22204.0779 ANGLE = 58448.4692 DIHED = 77260.7997 1-4 NB = 25649.6440 1-4 EEL = 341542.0548 VDWAALS = 216136.9038 EELEC = -2800869.7149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 75300.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526854.0429 EKtot = 532669.3287 EPtot = -2059523.3716 BOND = 22191.0122 ANGLE = 58711.3632 DIHED = 77270.6096 1-4 NB = 25560.7102 1-4 EEL = 341003.1776 VDWAALS = 217333.6583 EELEC = -2801593.9027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 75301.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526859.4200 EKtot = 533041.6123 EPtot = -2059901.0323 BOND = 22107.9785 ANGLE = 58291.8251 DIHED = 77327.2184 1-4 NB = 25801.3076 1-4 EEL = 341558.0351 VDWAALS = 217627.7752 EELEC = -2802615.1723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 75302.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526847.6855 EKtot = 532508.5688 EPtot = -2059356.2543 BOND = 22223.5277 ANGLE = 58657.8636 DIHED = 77654.2587 1-4 NB = 25769.5979 1-4 EEL = 341308.6614 VDWAALS = 218558.1724 EELEC = -2803528.3361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 75303.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526850.9241 EKtot = 532573.4479 EPtot = -2059424.3720 BOND = 22141.1555 ANGLE = 58709.9264 DIHED = 77401.3179 1-4 NB = 25722.0974 1-4 EEL = 341237.2685 VDWAALS = 217945.6389 EELEC = -2802581.7765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 75304.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526848.7680 EKtot = 532813.5168 EPtot = -2059662.2848 BOND = 21946.4243 ANGLE = 58943.8844 DIHED = 77413.6893 1-4 NB = 25759.4819 1-4 EEL = 341248.1868 VDWAALS = 216597.8928 EELEC = -2801571.8442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 75305.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526853.0879 EKtot = 533038.6698 EPtot = -2059891.7577 BOND = 22195.0472 ANGLE = 58704.0423 DIHED = 77302.6866 1-4 NB = 25643.1182 1-4 EEL = 341169.2630 VDWAALS = 217295.1580 EELEC = -2802201.0729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 75306.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526853.8835 EKtot = 532893.1166 EPtot = -2059747.0001 BOND = 22084.0279 ANGLE = 58606.4958 DIHED = 77544.1566 1-4 NB = 25690.1231 1-4 EEL = 341327.4763 VDWAALS = 217641.6753 EELEC = -2802640.9552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 75307.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526855.4630 EKtot = 533370.3983 EPtot = -2060225.8613 BOND = 22145.3057 ANGLE = 58096.7281 DIHED = 77331.1137 1-4 NB = 25646.4703 1-4 EEL = 341172.0963 VDWAALS = 218360.3052 EELEC = -2802977.8807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 75308.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526857.6275 EKtot = 532719.9187 EPtot = -2059577.5463 BOND = 22065.7939 ANGLE = 58183.0865 DIHED = 77502.3499 1-4 NB = 25714.0620 1-4 EEL = 341238.8460 VDWAALS = 217382.4643 EELEC = -2801664.1489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 75309.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526851.9614 EKtot = 532609.9639 EPtot = -2059461.9253 BOND = 22009.3256 ANGLE = 58584.6587 DIHED = 77507.8833 1-4 NB = 25762.9927 1-4 EEL = 341383.9550 VDWAALS = 217599.4080 EELEC = -2802310.1486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 75310.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526853.5371 EKtot = 533245.7049 EPtot = -2060099.2419 BOND = 22377.6741 ANGLE = 58474.1166 DIHED = 77395.6866 1-4 NB = 25614.5098 1-4 EEL = 341104.9467 VDWAALS = 217473.2139 EELEC = -2802539.3895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 75311.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1526858.4082 EKtot = 533815.6868 EPtot = -2060674.0950 BOND = 22057.4636 ANGLE = 58394.5565 DIHED = 77435.9931 1-4 NB = 25833.9519 1-4 EEL = 341365.7572 VDWAALS = 215887.8030 EELEC = -2801649.6202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 75312.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526856.9312 EKtot = 533006.1726 EPtot = -2059863.1038 BOND = 22046.0656 ANGLE = 58681.7615 DIHED = 77388.9767 1-4 NB = 25647.0586 1-4 EEL = 341461.7686 VDWAALS = 217094.3737 EELEC = -2802183.1084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 75313.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526854.3095 EKtot = 532463.5252 EPtot = -2059317.8347 BOND = 21891.8726 ANGLE = 58799.0092 DIHED = 77418.8370 1-4 NB = 25702.8960 1-4 EEL = 341101.3978 VDWAALS = 217915.3546 EELEC = -2802147.2020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 75314.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526845.4770 EKtot = 532765.9570 EPtot = -2059611.4341 BOND = 22141.9357 ANGLE = 59070.7786 DIHED = 77312.0808 1-4 NB = 25754.1519 1-4 EEL = 341533.5903 VDWAALS = 218224.2185 EELEC = -2803648.1897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 75315.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526856.8286 EKtot = 533738.8022 EPtot = -2060595.6308 BOND = 22275.1866 ANGLE = 58887.2785 DIHED = 77336.7892 1-4 NB = 25667.8961 1-4 EEL = 340860.1199 VDWAALS = 216183.1648 EELEC = -2801806.0659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 75316.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526858.3495 EKtot = 533118.3179 EPtot = -2059976.6675 BOND = 21957.4524 ANGLE = 58913.5795 DIHED = 77246.5920 1-4 NB = 25781.2222 1-4 EEL = 341230.1262 VDWAALS = 218522.1870 EELEC = -2803627.8268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 75317.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526859.7569 EKtot = 533592.2153 EPtot = -2060451.9722 BOND = 22284.7347 ANGLE = 58688.8200 DIHED = 77312.0269 1-4 NB = 25651.8697 1-4 EEL = 340948.8364 VDWAALS = 217613.9069 EELEC = -2802952.1669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 75318.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526849.4320 EKtot = 532704.1069 EPtot = -2059553.5389 BOND = 22088.0867 ANGLE = 58819.9981 DIHED = 77351.7487 1-4 NB = 25652.8395 1-4 EEL = 341406.1875 VDWAALS = 216523.8586 EELEC = -2801396.2579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 75319.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1526851.8001 EKtot = 533812.6127 EPtot = -2060664.4128 BOND = 22099.6882 ANGLE = 58720.8811 DIHED = 77200.3698 1-4 NB = 25463.4408 1-4 EEL = 340884.3012 VDWAALS = 217168.6798 EELEC = -2802201.7735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 75320.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526854.7974 EKtot = 532985.3266 EPtot = -2059840.1240 BOND = 22165.1258 ANGLE = 58592.8564 DIHED = 77369.8486 1-4 NB = 25635.9329 1-4 EEL = 341276.5363 VDWAALS = 216926.7622 EELEC = -2801807.1862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 75321.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526852.9006 EKtot = 533232.6185 EPtot = -2060085.5191 BOND = 22104.1204 ANGLE = 58555.1161 DIHED = 77382.7202 1-4 NB = 25687.9146 1-4 EEL = 341297.6648 VDWAALS = 216842.2352 EELEC = -2801955.2904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 75322.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526853.4551 EKtot = 533208.5362 EPtot = -2060061.9912 BOND = 22304.8811 ANGLE = 58368.5045 DIHED = 77426.6011 1-4 NB = 25591.4806 1-4 EEL = 341093.0999 VDWAALS = 217304.1912 EELEC = -2802150.7496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 75323.000 TEMP(K) = 347.62 PRESS = 0.0 Etot = -1526845.4006 EKtot = 531759.6147 EPtot = -2058605.0153 BOND = 22325.3663 ANGLE = 58397.8744 DIHED = 77441.4584 1-4 NB = 25558.7631 1-4 EEL = 341165.0549 VDWAALS = 216962.2872 EELEC = -2800455.8198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 75324.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526849.1200 EKtot = 533569.7302 EPtot = -2060418.8501 BOND = 22183.5954 ANGLE = 58209.2587 DIHED = 77440.8831 1-4 NB = 25565.0088 1-4 EEL = 341204.4991 VDWAALS = 216570.1794 EELEC = -2801592.2746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 75325.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526846.9931 EKtot = 533221.1044 EPtot = -2060068.0975 BOND = 22064.4050 ANGLE = 58507.1085 DIHED = 77287.5013 1-4 NB = 25652.4998 1-4 EEL = 341322.4195 VDWAALS = 216842.8652 EELEC = -2801744.8970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 75326.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526850.4032 EKtot = 533281.3866 EPtot = -2060131.7898 BOND = 22103.1711 ANGLE = 58496.3471 DIHED = 77430.2425 1-4 NB = 25638.0725 1-4 EEL = 341264.7619 VDWAALS = 216794.6880 EELEC = -2801859.0729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 75327.000 TEMP(K) = 349.08 PRESS = 0.0 Etot = -1526849.3039 EKtot = 534000.6274 EPtot = -2060849.9314 BOND = 22198.2945 ANGLE = 58385.0637 DIHED = 77155.3232 1-4 NB = 25743.5505 1-4 EEL = 341646.5830 VDWAALS = 218632.7160 EELEC = -2804611.4623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 75328.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1526848.1112 EKtot = 532099.5257 EPtot = -2058947.6369 BOND = 22339.9070 ANGLE = 58346.4113 DIHED = 77535.3347 1-4 NB = 25577.0591 1-4 EEL = 341361.7423 VDWAALS = 216624.6955 EELEC = -2800732.7867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 75329.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526849.2361 EKtot = 532441.5607 EPtot = -2059290.7968 BOND = 21914.4389 ANGLE = 58593.2283 DIHED = 77303.6766 1-4 NB = 25684.5617 1-4 EEL = 341611.1377 VDWAALS = 218464.5199 EELEC = -2802862.3598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 75330.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526851.3319 EKtot = 532781.2820 EPtot = -2059632.6140 BOND = 22075.4394 ANGLE = 58524.2654 DIHED = 77499.1697 1-4 NB = 25711.4992 1-4 EEL = 341532.9621 VDWAALS = 215483.5862 EELEC = -2800459.5360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 75331.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526849.8412 EKtot = 532557.7402 EPtot = -2059407.5814 BOND = 22130.6454 ANGLE = 58317.7072 DIHED = 77359.0444 1-4 NB = 25625.1759 1-4 EEL = 341481.3103 VDWAALS = 216531.6701 EELEC = -2800853.1347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 75332.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526857.4767 EKtot = 533420.2818 EPtot = -2060277.7585 BOND = 21928.4164 ANGLE = 58496.2213 DIHED = 77418.9166 1-4 NB = 25852.8288 1-4 EEL = 341577.9454 VDWAALS = 218210.7448 EELEC = -2803762.8319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 75333.000 TEMP(K) = 347.76 PRESS = 0.0 Etot = -1526848.4240 EKtot = 531985.7023 EPtot = -2058834.1263 BOND = 22133.9573 ANGLE = 58490.0243 DIHED = 77391.7541 1-4 NB = 25717.4303 1-4 EEL = 341332.1337 VDWAALS = 216374.8493 EELEC = -2800274.2752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 75334.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526856.2022 EKtot = 533069.0255 EPtot = -2059925.2277 BOND = 22046.4677 ANGLE = 58498.7138 DIHED = 77310.7527 1-4 NB = 25768.2552 1-4 EEL = 341261.4267 VDWAALS = 215076.9502 EELEC = -2799887.7940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 75335.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526851.9648 EKtot = 533125.9822 EPtot = -2059977.9470 BOND = 22071.1821 ANGLE = 58539.4751 DIHED = 77349.5702 1-4 NB = 25726.5309 1-4 EEL = 341361.6499 VDWAALS = 216681.8169 EELEC = -2801708.1721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 75336.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526850.2539 EKtot = 532515.8805 EPtot = -2059366.1344 BOND = 22182.8352 ANGLE = 58483.1822 DIHED = 77307.1718 1-4 NB = 25704.3208 1-4 EEL = 341383.1152 VDWAALS = 217583.3447 EELEC = -2802010.1044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 75337.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526850.8910 EKtot = 532696.2785 EPtot = -2059547.1694 BOND = 21926.2515 ANGLE = 58697.8233 DIHED = 77324.2260 1-4 NB = 25717.4177 1-4 EEL = 341433.8180 VDWAALS = 216079.2446 EELEC = -2800725.9505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 75338.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526851.6356 EKtot = 532690.7782 EPtot = -2059542.4138 BOND = 21958.2530 ANGLE = 58495.9340 DIHED = 77381.0789 1-4 NB = 25709.1547 1-4 EEL = 341388.1283 VDWAALS = 217740.6728 EELEC = -2802215.6354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 75339.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526848.6424 EKtot = 532513.4464 EPtot = -2059362.0888 BOND = 22041.0110 ANGLE = 58502.4618 DIHED = 77226.9140 1-4 NB = 25610.7895 1-4 EEL = 341357.6226 VDWAALS = 216327.0583 EELEC = -2800427.9459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 75340.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526850.4188 EKtot = 533280.5948 EPtot = -2060131.0136 BOND = 22059.8337 ANGLE = 58827.4646 DIHED = 77209.8253 1-4 NB = 25614.4057 1-4 EEL = 341357.9094 VDWAALS = 218331.6008 EELEC = -2803532.0530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 75341.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526852.2575 EKtot = 533113.8534 EPtot = -2059966.1109 BOND = 21923.8655 ANGLE = 58964.5591 DIHED = 77401.3976 1-4 NB = 25740.5391 1-4 EEL = 341318.6101 VDWAALS = 216496.4164 EELEC = -2801811.4987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 75342.000 TEMP(K) = 347.87 PRESS = 0.0 Etot = -1526847.6419 EKtot = 532139.8222 EPtot = -2058987.4640 BOND = 22051.1928 ANGLE = 58856.6069 DIHED = 77349.3231 1-4 NB = 25744.6139 1-4 EEL = 341265.6656 VDWAALS = 218552.5591 EELEC = -2802807.4255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 75343.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526842.8583 EKtot = 532686.6682 EPtot = -2059529.5265 BOND = 22259.0242 ANGLE = 58757.0174 DIHED = 77427.3448 1-4 NB = 25753.6886 1-4 EEL = 341291.1654 VDWAALS = 218334.5918 EELEC = -2803352.3588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 75344.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526846.0383 EKtot = 533387.6157 EPtot = -2060233.6540 BOND = 22178.4237 ANGLE = 58384.9073 DIHED = 77526.0107 1-4 NB = 25692.7027 1-4 EEL = 341191.0503 VDWAALS = 217072.3866 EELEC = -2802279.1353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 75345.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526847.5328 EKtot = 533415.6472 EPtot = -2060263.1800 BOND = 22150.7547 ANGLE = 58653.4578 DIHED = 77512.9583 1-4 NB = 25605.1605 1-4 EEL = 340857.9589 VDWAALS = 217126.1161 EELEC = -2802169.5864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 75346.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526853.6148 EKtot = 532755.2356 EPtot = -2059608.8504 BOND = 22024.0649 ANGLE = 58398.1047 DIHED = 77373.7966 1-4 NB = 25690.3039 1-4 EEL = 341477.0008 VDWAALS = 216298.6438 EELEC = -2800870.7651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 75347.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526855.6747 EKtot = 532838.6423 EPtot = -2059694.3170 BOND = 22170.1522 ANGLE = 58580.4819 DIHED = 77620.6957 1-4 NB = 25553.4558 1-4 EEL = 341105.5212 VDWAALS = 217807.8647 EELEC = -2802532.4884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 75348.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526854.1064 EKtot = 532896.1095 EPtot = -2059750.2159 BOND = 22229.2229 ANGLE = 58571.5227 DIHED = 77313.0887 1-4 NB = 25600.7934 1-4 EEL = 341029.4493 VDWAALS = 216892.0357 EELEC = -2801386.3287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 75349.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526861.0789 EKtot = 533095.5367 EPtot = -2059956.6157 BOND = 22058.0437 ANGLE = 58389.8357 DIHED = 77352.4272 1-4 NB = 25653.6049 1-4 EEL = 341267.2296 VDWAALS = 217797.7394 EELEC = -2802475.4962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 75350.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526855.5146 EKtot = 532719.9621 EPtot = -2059575.4767 BOND = 21888.7920 ANGLE = 58539.3886 DIHED = 77344.5528 1-4 NB = 25698.5611 1-4 EEL = 341443.5869 VDWAALS = 217469.0946 EELEC = -2801959.4527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 75351.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526848.8173 EKtot = 532479.9182 EPtot = -2059328.7355 BOND = 22230.1306 ANGLE = 58642.2200 DIHED = 77450.3394 1-4 NB = 25678.2379 1-4 EEL = 341180.8841 VDWAALS = 217409.1580 EELEC = -2801919.7056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 75352.000 TEMP(K) = 347.82 PRESS = 0.0 Etot = -1526848.4549 EKtot = 532063.2433 EPtot = -2058911.6982 BOND = 22223.9103 ANGLE = 58365.1507 DIHED = 77330.8722 1-4 NB = 25622.9026 1-4 EEL = 341223.6374 VDWAALS = 217274.4828 EELEC = -2800952.6541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 75353.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526851.7016 EKtot = 533278.3147 EPtot = -2060130.0163 BOND = 22317.5489 ANGLE = 58533.7587 DIHED = 77593.3621 1-4 NB = 25699.9095 1-4 EEL = 341308.4067 VDWAALS = 218172.3733 EELEC = -2803755.3755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 75354.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526849.1085 EKtot = 532596.9969 EPtot = -2059446.1054 BOND = 22279.3871 ANGLE = 58465.6503 DIHED = 77449.1827 1-4 NB = 25736.0397 1-4 EEL = 341342.6944 VDWAALS = 217639.4670 EELEC = -2802358.5265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 75355.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526851.9888 EKtot = 533017.7730 EPtot = -2059869.7618 BOND = 22309.1735 ANGLE = 58547.6058 DIHED = 77481.2358 1-4 NB = 25654.9349 1-4 EEL = 341427.0262 VDWAALS = 216994.0605 EELEC = -2802283.7985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 75356.000 TEMP(K) = 347.78 PRESS = 0.0 Etot = -1526849.5447 EKtot = 532015.5717 EPtot = -2058865.1165 BOND = 22348.4827 ANGLE = 58398.0030 DIHED = 77380.2873 1-4 NB = 25574.1380 1-4 EEL = 341215.0563 VDWAALS = 218089.5320 EELEC = -2801870.6157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 75357.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526850.0533 EKtot = 533370.4068 EPtot = -2060220.4601 BOND = 22279.4171 ANGLE = 58866.3022 DIHED = 77387.2228 1-4 NB = 25629.5641 1-4 EEL = 340950.1912 VDWAALS = 217821.5534 EELEC = -2803154.7108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 75358.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526848.8311 EKtot = 532897.9330 EPtot = -2059746.7641 BOND = 22335.8628 ANGLE = 58514.0258 DIHED = 77476.6699 1-4 NB = 25677.3587 1-4 EEL = 341236.0668 VDWAALS = 217494.8241 EELEC = -2802481.5721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 75359.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526850.5821 EKtot = 532759.5365 EPtot = -2059610.1186 BOND = 22190.0697 ANGLE = 58894.2660 DIHED = 77356.2473 1-4 NB = 25669.9882 1-4 EEL = 341485.9869 VDWAALS = 217736.9640 EELEC = -2802943.6408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 75360.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526855.3412 EKtot = 533029.9503 EPtot = -2059885.2914 BOND = 21826.4774 ANGLE = 58580.9185 DIHED = 77348.7947 1-4 NB = 25566.7364 1-4 EEL = 341389.2182 VDWAALS = 217371.6058 EELEC = -2801969.0425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 75361.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526855.0551 EKtot = 533055.6132 EPtot = -2059910.6682 BOND = 21996.1453 ANGLE = 58345.6241 DIHED = 77608.9726 1-4 NB = 25762.7405 1-4 EEL = 341404.1384 VDWAALS = 218112.4149 EELEC = -2803140.7040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 75362.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526853.6972 EKtot = 532223.5724 EPtot = -2059077.2696 BOND = 22092.3773 ANGLE = 58428.3248 DIHED = 77496.9644 1-4 NB = 25794.3146 1-4 EEL = 341391.8365 VDWAALS = 215586.0174 EELEC = -2799867.1046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 75363.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526848.6217 EKtot = 533181.7969 EPtot = -2060030.4186 BOND = 22027.4657 ANGLE = 58636.0890 DIHED = 77345.1922 1-4 NB = 25644.4658 1-4 EEL = 341334.1083 VDWAALS = 217528.8041 EELEC = -2802546.5438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 75364.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526850.1678 EKtot = 532524.9267 EPtot = -2059375.0946 BOND = 22108.5019 ANGLE = 58836.3355 DIHED = 77418.8646 1-4 NB = 25409.1231 1-4 EEL = 341142.9527 VDWAALS = 217716.4847 EELEC = -2802007.3570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 75365.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526847.0999 EKtot = 533437.5342 EPtot = -2060284.6341 BOND = 22259.9319 ANGLE = 58356.7356 DIHED = 77513.9061 1-4 NB = 25716.9742 1-4 EEL = 341439.8553 VDWAALS = 216925.5903 EELEC = -2802497.6275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 75366.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526845.9681 EKtot = 533540.7664 EPtot = -2060386.7345 BOND = 22050.5520 ANGLE = 58615.7643 DIHED = 77498.4666 1-4 NB = 25594.1974 1-4 EEL = 341082.3296 VDWAALS = 217668.8115 EELEC = -2802896.8559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 75367.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526843.0914 EKtot = 532388.9098 EPtot = -2059232.0012 BOND = 22124.4692 ANGLE = 58679.2800 DIHED = 77390.9292 1-4 NB = 25589.9723 1-4 EEL = 341374.1566 VDWAALS = 217894.2848 EELEC = -2802285.0932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 75368.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526851.0340 EKtot = 532836.3958 EPtot = -2059687.4297 BOND = 22070.9744 ANGLE = 58284.1359 DIHED = 77395.0214 1-4 NB = 25853.3125 1-4 EEL = 341509.0219 VDWAALS = 217547.1900 EELEC = -2802347.0858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 75369.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526854.3111 EKtot = 532772.8543 EPtot = -2059627.1654 BOND = 22169.4218 ANGLE = 58261.7048 DIHED = 77476.9652 1-4 NB = 25515.8337 1-4 EEL = 341244.9445 VDWAALS = 218045.5870 EELEC = -2802341.6224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 75370.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526851.4101 EKtot = 532411.3432 EPtot = -2059262.7534 BOND = 22082.2198 ANGLE = 58336.1593 DIHED = 77603.2121 1-4 NB = 25724.8382 1-4 EEL = 341348.0914 VDWAALS = 217673.9277 EELEC = -2802031.2018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 75371.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526848.8717 EKtot = 532939.9284 EPtot = -2059788.8001 BOND = 22285.0711 ANGLE = 58559.0246 DIHED = 77505.0921 1-4 NB = 25668.4274 1-4 EEL = 341473.1494 VDWAALS = 217164.4054 EELEC = -2802443.9702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 75372.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526855.3471 EKtot = 533514.4773 EPtot = -2060369.8244 BOND = 22100.8837 ANGLE = 58125.8285 DIHED = 77681.1924 1-4 NB = 25558.2897 1-4 EEL = 341490.4244 VDWAALS = 217402.1478 EELEC = -2802728.5911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 75373.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526851.3231 EKtot = 532326.6105 EPtot = -2059177.9336 BOND = 22130.2843 ANGLE = 58516.2444 DIHED = 77403.0749 1-4 NB = 25624.0579 1-4 EEL = 341399.0310 VDWAALS = 218166.7781 EELEC = -2802417.4042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 75374.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526847.6762 EKtot = 533598.4606 EPtot = -2060446.1368 BOND = 22131.8404 ANGLE = 58470.5287 DIHED = 77533.4210 1-4 NB = 25664.9886 1-4 EEL = 341402.4756 VDWAALS = 217096.7312 EELEC = -2802746.1223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 75375.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526850.1447 EKtot = 533236.1044 EPtot = -2060086.2490 BOND = 22268.5474 ANGLE = 58599.3116 DIHED = 77352.3431 1-4 NB = 25641.7534 1-4 EEL = 341250.8096 VDWAALS = 217866.0606 EELEC = -2803065.0746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 75376.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526854.8059 EKtot = 533101.0175 EPtot = -2059955.8235 BOND = 22054.8825 ANGLE = 58483.6440 DIHED = 77283.2368 1-4 NB = 25612.8295 1-4 EEL = 341277.7440 VDWAALS = 216585.5294 EELEC = -2801253.6897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 75377.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526848.7084 EKtot = 532935.8197 EPtot = -2059784.5281 BOND = 22276.5397 ANGLE = 58636.5898 DIHED = 77563.9412 1-4 NB = 25647.6339 1-4 EEL = 341641.6941 VDWAALS = 217358.4226 EELEC = -2802909.3493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 75378.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526849.6233 EKtot = 532316.7398 EPtot = -2059166.3631 BOND = 22277.7720 ANGLE = 58602.4268 DIHED = 77403.9331 1-4 NB = 25558.7288 1-4 EEL = 341461.3714 VDWAALS = 216385.2284 EELEC = -2800855.8237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 75379.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526858.4025 EKtot = 533405.9261 EPtot = -2060264.3286 BOND = 22199.1075 ANGLE = 58300.7224 DIHED = 77407.6178 1-4 NB = 25521.7772 1-4 EEL = 341292.1332 VDWAALS = 216495.3026 EELEC = -2801480.9893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 75380.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526857.0959 EKtot = 533079.4107 EPtot = -2059936.5066 BOND = 21944.4064 ANGLE = 58143.6382 DIHED = 77310.3872 1-4 NB = 25664.2652 1-4 EEL = 341278.5898 VDWAALS = 217740.2020 EELEC = -2802017.9954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 75381.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526852.9508 EKtot = 532907.5787 EPtot = -2059760.5295 BOND = 22363.2714 ANGLE = 58431.0617 DIHED = 77253.4828 1-4 NB = 25548.1900 1-4 EEL = 341362.0812 VDWAALS = 218123.7144 EELEC = -2802842.3310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 75382.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526848.7357 EKtot = 533540.4756 EPtot = -2060389.2114 BOND = 22012.4668 ANGLE = 58535.7615 DIHED = 77365.6222 1-4 NB = 25632.7022 1-4 EEL = 341487.3112 VDWAALS = 218822.0423 EELEC = -2804245.1175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 75383.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526848.4234 EKtot = 533475.3443 EPtot = -2060323.7678 BOND = 22141.6371 ANGLE = 58717.1857 DIHED = 77390.0264 1-4 NB = 25479.4787 1-4 EEL = 341457.1710 VDWAALS = 216855.0730 EELEC = -2802364.3397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 75384.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526854.9673 EKtot = 533540.4313 EPtot = -2060395.3986 BOND = 22158.2454 ANGLE = 58385.9736 DIHED = 77387.2292 1-4 NB = 25654.0349 1-4 EEL = 341531.3748 VDWAALS = 215570.9420 EELEC = -2801083.1985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 75385.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526851.5121 EKtot = 532805.8133 EPtot = -2059657.3254 BOND = 22110.8169 ANGLE = 58476.2557 DIHED = 77413.2838 1-4 NB = 25663.4174 1-4 EEL = 341630.1590 VDWAALS = 217138.6340 EELEC = -2802089.8922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 75386.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526850.3285 EKtot = 533074.2414 EPtot = -2059924.5699 BOND = 22072.0926 ANGLE = 58450.4955 DIHED = 77247.3420 1-4 NB = 25699.7413 1-4 EEL = 341301.0209 VDWAALS = 216750.4502 EELEC = -2801445.7124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 75387.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1526855.8303 EKtot = 532110.0408 EPtot = -2058965.8711 BOND = 21926.8073 ANGLE = 58522.4011 DIHED = 77495.0988 1-4 NB = 25718.3345 1-4 EEL = 341478.0425 VDWAALS = 217259.2017 EELEC = -2801365.7570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 75388.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526856.8026 EKtot = 532486.8849 EPtot = -2059343.6875 BOND = 21987.1394 ANGLE = 58209.2750 DIHED = 77511.0017 1-4 NB = 25744.3720 1-4 EEL = 341241.6180 VDWAALS = 218207.5932 EELEC = -2802244.6867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 75389.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526845.8006 EKtot = 532649.7641 EPtot = -2059495.5647 BOND = 22186.3762 ANGLE = 58635.7067 DIHED = 77597.7254 1-4 NB = 25684.6362 1-4 EEL = 341444.1833 VDWAALS = 218289.1084 EELEC = -2803333.3009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 75390.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526849.8274 EKtot = 533695.2790 EPtot = -2060545.1063 BOND = 22210.7144 ANGLE = 58334.6506 DIHED = 77523.7558 1-4 NB = 25642.1756 1-4 EEL = 341425.1592 VDWAALS = 217239.1014 EELEC = -2802920.6634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 75391.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526855.9037 EKtot = 532617.1677 EPtot = -2059473.0714 BOND = 22035.2188 ANGLE = 58548.7333 DIHED = 77351.1279 1-4 NB = 25719.0725 1-4 EEL = 341383.8166 VDWAALS = 216443.6093 EELEC = -2800954.6497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 75392.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526853.3304 EKtot = 532659.5066 EPtot = -2059512.8370 BOND = 21903.7100 ANGLE = 58738.6326 DIHED = 77656.4367 1-4 NB = 25756.1379 1-4 EEL = 341266.5295 VDWAALS = 217017.0760 EELEC = -2801851.3597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 75393.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1526851.5945 EKtot = 533765.9725 EPtot = -2060617.5670 BOND = 21866.0018 ANGLE = 58877.6130 DIHED = 77341.2558 1-4 NB = 25548.6387 1-4 EEL = 341070.7452 VDWAALS = 216138.4185 EELEC = -2801460.2400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 75394.000 TEMP(K) = 349.04 PRESS = 0.0 Etot = -1526845.0828 EKtot = 533944.0565 EPtot = -2060789.1394 BOND = 22152.4892 ANGLE = 58522.0879 DIHED = 77724.3397 1-4 NB = 25611.2767 1-4 EEL = 341334.7631 VDWAALS = 216187.1616 EELEC = -2802321.2576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 75395.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526852.5287 EKtot = 533258.5187 EPtot = -2060111.0475 BOND = 22011.1257 ANGLE = 58569.0394 DIHED = 77477.8220 1-4 NB = 25702.1930 1-4 EEL = 341461.7721 VDWAALS = 217128.0415 EELEC = -2802461.0412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 75396.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526850.3477 EKtot = 533615.1689 EPtot = -2060465.5166 BOND = 22091.0006 ANGLE = 58564.5725 DIHED = 77390.2028 1-4 NB = 25614.4512 1-4 EEL = 341457.4060 VDWAALS = 216769.8381 EELEC = -2802352.9879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 75397.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526849.6186 EKtot = 533286.5728 EPtot = -2060136.1914 BOND = 22084.3522 ANGLE = 58635.6723 DIHED = 77330.8940 1-4 NB = 25566.3255 1-4 EEL = 341125.1222 VDWAALS = 216827.2286 EELEC = -2801705.7861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 75398.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526852.2960 EKtot = 532870.0755 EPtot = -2059722.3715 BOND = 21962.1764 ANGLE = 58840.5640 DIHED = 77531.2315 1-4 NB = 25712.9695 1-4 EEL = 341435.1093 VDWAALS = 217483.7525 EELEC = -2802688.1746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 75399.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526852.3531 EKtot = 532802.7960 EPtot = -2059655.1491 BOND = 22089.8808 ANGLE = 58532.7472 DIHED = 77484.5648 1-4 NB = 25721.5351 1-4 EEL = 341433.3356 VDWAALS = 217305.3818 EELEC = -2802222.5944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 75400.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526856.3300 EKtot = 533595.3129 EPtot = -2060451.6428 BOND = 22048.6341 ANGLE = 58530.9604 DIHED = 77357.1171 1-4 NB = 25702.2378 1-4 EEL = 341069.2981 VDWAALS = 217329.9265 EELEC = -2802489.8168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 75401.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526856.4935 EKtot = 533541.0447 EPtot = -2060397.5382 BOND = 22085.6568 ANGLE = 58472.4843 DIHED = 77427.4721 1-4 NB = 25613.0568 1-4 EEL = 341464.8900 VDWAALS = 216786.0118 EELEC = -2802247.1100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 75402.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526859.7574 EKtot = 533377.1704 EPtot = -2060236.9278 BOND = 22085.9402 ANGLE = 58462.7743 DIHED = 77457.1961 1-4 NB = 25824.5601 1-4 EEL = 341326.1361 VDWAALS = 216668.6028 EELEC = -2802062.1376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 75403.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526847.6677 EKtot = 533497.2078 EPtot = -2060344.8755 BOND = 22005.2310 ANGLE = 58696.4543 DIHED = 77655.0854 1-4 NB = 25522.7251 1-4 EEL = 341238.2995 VDWAALS = 217684.2022 EELEC = -2803146.8730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 75404.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526844.9971 EKtot = 533013.9251 EPtot = -2059858.9222 BOND = 22022.2555 ANGLE = 58509.8563 DIHED = 77442.9401 1-4 NB = 25673.9762 1-4 EEL = 341575.1599 VDWAALS = 216732.6010 EELEC = -2801815.7111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 75405.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526840.0489 EKtot = 532702.7526 EPtot = -2059542.8015 BOND = 21953.8846 ANGLE = 58698.6083 DIHED = 77434.0748 1-4 NB = 25651.6817 1-4 EEL = 341504.3792 VDWAALS = 217706.2248 EELEC = -2802491.6549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 75406.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526852.8436 EKtot = 533428.1342 EPtot = -2060280.9778 BOND = 21925.8163 ANGLE = 58537.5986 DIHED = 77305.7758 1-4 NB = 25582.1441 1-4 EEL = 341292.0449 VDWAALS = 216633.4648 EELEC = -2801557.8223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 75407.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526847.2798 EKtot = 532976.4769 EPtot = -2059823.7567 BOND = 22069.7599 ANGLE = 58249.3491 DIHED = 77193.8712 1-4 NB = 25664.8967 1-4 EEL = 341647.1104 VDWAALS = 217223.3163 EELEC = -2801872.0604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 75408.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526848.2709 EKtot = 532755.6826 EPtot = -2059603.9535 BOND = 22177.5809 ANGLE = 58237.5193 DIHED = 77403.2137 1-4 NB = 25499.0019 1-4 EEL = 341365.5369 VDWAALS = 218335.9815 EELEC = -2802622.7878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 75409.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526853.3280 EKtot = 532746.4704 EPtot = -2059599.7984 BOND = 21873.6212 ANGLE = 58426.2898 DIHED = 77395.3618 1-4 NB = 25678.6736 1-4 EEL = 341413.6546 VDWAALS = 216578.2052 EELEC = -2800965.6046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 75410.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526852.7082 EKtot = 532735.3756 EPtot = -2059588.0838 BOND = 21884.8792 ANGLE = 58156.1638 DIHED = 77306.5330 1-4 NB = 25777.0179 1-4 EEL = 341519.0172 VDWAALS = 216871.6881 EELEC = -2801103.3830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 75411.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526846.1565 EKtot = 532786.7596 EPtot = -2059632.9161 BOND = 21985.0205 ANGLE = 58437.8150 DIHED = 77435.3883 1-4 NB = 25617.3151 1-4 EEL = 341402.1388 VDWAALS = 217817.1109 EELEC = -2802327.7049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 75412.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526846.9081 EKtot = 532429.6941 EPtot = -2059276.6022 BOND = 22006.8830 ANGLE = 58513.2288 DIHED = 77557.4082 1-4 NB = 25607.3738 1-4 EEL = 340960.2762 VDWAALS = 217208.6708 EELEC = -2801130.4430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 75413.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526845.4648 EKtot = 533575.8605 EPtot = -2060421.3252 BOND = 21825.8476 ANGLE = 58189.5894 DIHED = 77221.5775 1-4 NB = 25660.0234 1-4 EEL = 341337.4562 VDWAALS = 217664.6168 EELEC = -2802320.4361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 75414.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526849.1834 EKtot = 532836.2835 EPtot = -2059685.4669 BOND = 21707.7717 ANGLE = 58210.1657 DIHED = 77444.7942 1-4 NB = 25618.3349 1-4 EEL = 341631.2702 VDWAALS = 218054.4922 EELEC = -2802352.2957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 75415.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526854.9453 EKtot = 532834.1689 EPtot = -2059689.1142 BOND = 21944.9732 ANGLE = 58048.8666 DIHED = 77431.8283 1-4 NB = 25715.0458 1-4 EEL = 341412.1520 VDWAALS = 216672.9191 EELEC = -2800914.8995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 75416.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526844.7947 EKtot = 532344.1589 EPtot = -2059188.9536 BOND = 21949.1142 ANGLE = 58237.6357 DIHED = 77437.4557 1-4 NB = 25619.3875 1-4 EEL = 341605.2856 VDWAALS = 217519.5456 EELEC = -2801557.3778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 75417.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526850.4223 EKtot = 532750.3187 EPtot = -2059600.7410 BOND = 21810.7469 ANGLE = 58608.6685 DIHED = 77484.1668 1-4 NB = 25682.8550 1-4 EEL = 341213.7682 VDWAALS = 217915.0724 EELEC = -2802316.0189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 75418.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1526846.9604 EKtot = 532209.1731 EPtot = -2059056.1335 BOND = 22215.3693 ANGLE = 58124.9395 DIHED = 77597.5476 1-4 NB = 25581.2033 1-4 EEL = 341550.8447 VDWAALS = 215923.8682 EELEC = -2800049.9059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 75419.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526850.6978 EKtot = 532844.7737 EPtot = -2059695.4715 BOND = 21752.4717 ANGLE = 58410.4535 DIHED = 77305.7707 1-4 NB = 25658.2702 1-4 EEL = 341202.8548 VDWAALS = 215790.6636 EELEC = -2799815.9559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 75420.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526849.9403 EKtot = 532784.9102 EPtot = -2059634.8506 BOND = 22066.4838 ANGLE = 58518.8519 DIHED = 77226.1117 1-4 NB = 25638.2561 1-4 EEL = 341283.2372 VDWAALS = 215399.8832 EELEC = -2799767.6745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 75421.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526852.7027 EKtot = 533500.7978 EPtot = -2060353.5005 BOND = 21814.5947 ANGLE = 58403.7491 DIHED = 77434.3486 1-4 NB = 25734.4556 1-4 EEL = 341514.9285 VDWAALS = 216921.5440 EELEC = -2802177.1210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 75422.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526850.6358 EKtot = 532785.6175 EPtot = -2059636.2533 BOND = 21853.8080 ANGLE = 58476.6550 DIHED = 77357.0140 1-4 NB = 25611.0860 1-4 EEL = 341767.1352 VDWAALS = 216979.6416 EELEC = -2801681.5932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 75423.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526848.5513 EKtot = 532982.1384 EPtot = -2059830.6897 BOND = 21848.4151 ANGLE = 58329.8855 DIHED = 77503.0812 1-4 NB = 25670.4957 1-4 EEL = 341633.9109 VDWAALS = 216488.0451 EELEC = -2801304.5233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 75424.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526843.7463 EKtot = 532221.2811 EPtot = -2059065.0274 BOND = 21877.4568 ANGLE = 58346.2244 DIHED = 77346.1856 1-4 NB = 25750.4190 1-4 EEL = 341481.9338 VDWAALS = 217069.3768 EELEC = -2800936.6238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 75425.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526853.3485 EKtot = 533311.0979 EPtot = -2060164.4464 BOND = 21885.4385 ANGLE = 58523.1069 DIHED = 77448.0856 1-4 NB = 25678.6739 1-4 EEL = 341458.6252 VDWAALS = 217234.3399 EELEC = -2802392.7164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 75426.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526843.6860 EKtot = 532512.5181 EPtot = -2059356.2042 BOND = 22246.3539 ANGLE = 58511.2243 DIHED = 77524.5613 1-4 NB = 25721.4082 1-4 EEL = 341445.1866 VDWAALS = 218016.1523 EELEC = -2802821.0907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 75427.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526852.9463 EKtot = 532866.2581 EPtot = -2059719.2045 BOND = 22146.1345 ANGLE = 58193.5235 DIHED = 77546.4727 1-4 NB = 25665.5492 1-4 EEL = 341424.6234 VDWAALS = 216980.2223 EELEC = -2801675.7301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 75428.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526851.4213 EKtot = 532935.6904 EPtot = -2059787.1117 BOND = 21816.1842 ANGLE = 58601.2307 DIHED = 77662.6539 1-4 NB = 25667.4912 1-4 EEL = 341307.5906 VDWAALS = 216344.3315 EELEC = -2801186.5938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 75429.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526849.2186 EKtot = 532777.7668 EPtot = -2059626.9854 BOND = 22096.8550 ANGLE = 58341.6927 DIHED = 77741.5035 1-4 NB = 25646.6165 1-4 EEL = 341546.8396 VDWAALS = 216203.0081 EELEC = -2801203.5008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 75430.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526850.4236 EKtot = 533152.1336 EPtot = -2060002.5572 BOND = 21912.5062 ANGLE = 58478.3799 DIHED = 77424.0085 1-4 NB = 25647.6904 1-4 EEL = 341054.5519 VDWAALS = 217296.3697 EELEC = -2801816.0637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 75431.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526845.2709 EKtot = 532540.0665 EPtot = -2059385.3374 BOND = 22063.6209 ANGLE = 58511.8442 DIHED = 77480.5357 1-4 NB = 25604.3569 1-4 EEL = 341129.7085 VDWAALS = 216962.7545 EELEC = -2801138.1582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 75432.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526848.3498 EKtot = 532666.3630 EPtot = -2059514.7128 BOND = 21943.2440 ANGLE = 58213.9377 DIHED = 77531.6967 1-4 NB = 25660.2766 1-4 EEL = 341415.8081 VDWAALS = 217125.3139 EELEC = -2801404.9898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 75433.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526848.2006 EKtot = 532936.3363 EPtot = -2059784.5369 BOND = 21853.1659 ANGLE = 58206.5277 DIHED = 77335.1599 1-4 NB = 25757.8843 1-4 EEL = 341454.7412 VDWAALS = 217525.6472 EELEC = -2801917.6631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 75434.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526845.7635 EKtot = 532837.3477 EPtot = -2059683.1112 BOND = 21876.1816 ANGLE = 58243.6092 DIHED = 77465.8687 1-4 NB = 25806.4740 1-4 EEL = 341297.1669 VDWAALS = 217814.1473 EELEC = -2802186.5589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 75435.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1526842.3130 EKtot = 532268.4841 EPtot = -2059110.7970 BOND = 22062.3272 ANGLE = 58412.8857 DIHED = 77405.5258 1-4 NB = 25678.1160 1-4 EEL = 341430.5372 VDWAALS = 216424.1972 EELEC = -2800524.3861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 75436.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526847.4263 EKtot = 533050.4858 EPtot = -2059897.9121 BOND = 22052.1592 ANGLE = 58215.4830 DIHED = 77298.4068 1-4 NB = 25587.7772 1-4 EEL = 341411.5067 VDWAALS = 216624.9961 EELEC = -2801088.2411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 75437.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526850.4166 EKtot = 533382.1990 EPtot = -2060232.6156 BOND = 21927.3096 ANGLE = 58277.2768 DIHED = 77349.8774 1-4 NB = 25627.8801 1-4 EEL = 341617.6640 VDWAALS = 217225.8486 EELEC = -2802258.4722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 75438.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526847.5684 EKtot = 533129.2294 EPtot = -2059976.7978 BOND = 21892.7320 ANGLE = 58342.9839 DIHED = 77489.1737 1-4 NB = 25570.9268 1-4 EEL = 341118.3070 VDWAALS = 217146.3272 EELEC = -2801537.2483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 75439.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526840.1106 EKtot = 532896.7996 EPtot = -2059736.9102 BOND = 21991.2346 ANGLE = 58307.5746 DIHED = 77339.8425 1-4 NB = 25668.0080 1-4 EEL = 341450.2129 VDWAALS = 216286.6553 EELEC = -2800780.4383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 75440.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526840.1308 EKtot = 533044.9855 EPtot = -2059885.1162 BOND = 21978.6055 ANGLE = 58732.4644 DIHED = 77598.1516 1-4 NB = 25612.0706 1-4 EEL = 341512.0035 VDWAALS = 216617.8793 EELEC = -2801936.2912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 75441.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526847.5150 EKtot = 532176.9711 EPtot = -2059024.4861 BOND = 21960.8439 ANGLE = 58481.0536 DIHED = 77467.3898 1-4 NB = 25741.3981 1-4 EEL = 341401.8321 VDWAALS = 218263.7864 EELEC = -2802340.7899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 75442.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526846.8633 EKtot = 532199.8866 EPtot = -2059046.7499 BOND = 22038.4374 ANGLE = 58520.6046 DIHED = 77395.3652 1-4 NB = 25638.1912 1-4 EEL = 341473.8355 VDWAALS = 217989.0530 EELEC = -2802102.2369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 75443.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526846.2672 EKtot = 533591.4683 EPtot = -2060437.7355 BOND = 22233.4905 ANGLE = 58722.7659 DIHED = 77332.7392 1-4 NB = 25485.8556 1-4 EEL = 341331.1414 VDWAALS = 217614.6097 EELEC = -2803158.3378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 75444.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526848.7571 EKtot = 533135.7370 EPtot = -2059984.4941 BOND = 22176.6855 ANGLE = 58249.7371 DIHED = 77300.5011 1-4 NB = 25750.3469 1-4 EEL = 341468.6189 VDWAALS = 216524.2179 EELEC = -2801454.6016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 75445.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526848.0914 EKtot = 532748.4868 EPtot = -2059596.5781 BOND = 22002.8852 ANGLE = 58410.5876 DIHED = 77470.7085 1-4 NB = 25711.3636 1-4 EEL = 341402.8569 VDWAALS = 216997.9684 EELEC = -2801592.9481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 75446.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526851.0890 EKtot = 532475.0881 EPtot = -2059326.1770 BOND = 22048.8885 ANGLE = 58365.8938 DIHED = 77295.8619 1-4 NB = 25674.1253 1-4 EEL = 341102.4207 VDWAALS = 218599.8905 EELEC = -2802413.2578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 75447.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526844.2213 EKtot = 533436.4744 EPtot = -2060280.6957 BOND = 21951.2374 ANGLE = 58533.8950 DIHED = 77314.6566 1-4 NB = 25587.9087 1-4 EEL = 341564.0139 VDWAALS = 217866.2415 EELEC = -2803098.6488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 75448.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526853.5147 EKtot = 532559.7751 EPtot = -2059413.2897 BOND = 21874.5345 ANGLE = 58657.9114 DIHED = 77347.8958 1-4 NB = 25709.1712 1-4 EEL = 341498.6893 VDWAALS = 216793.8364 EELEC = -2801295.3285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 75449.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1526849.5172 EKtot = 533766.5256 EPtot = -2060616.0428 BOND = 21963.0389 ANGLE = 58310.9284 DIHED = 77303.3034 1-4 NB = 25717.9966 1-4 EEL = 341590.7341 VDWAALS = 217231.0380 EELEC = -2802733.0823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 75450.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526847.1245 EKtot = 533266.4513 EPtot = -2060113.5757 BOND = 21883.9911 ANGLE = 58654.4687 DIHED = 77338.9824 1-4 NB = 25625.5234 1-4 EEL = 341059.7242 VDWAALS = 218217.2297 EELEC = -2802893.4951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 75451.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526850.4148 EKtot = 532908.9078 EPtot = -2059759.3227 BOND = 22041.9493 ANGLE = 58177.2865 DIHED = 77464.4454 1-4 NB = 25765.1133 1-4 EEL = 341566.0558 VDWAALS = 218530.9353 EELEC = -2803305.1083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 75452.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526853.6662 EKtot = 533241.8665 EPtot = -2060095.5327 BOND = 22151.5034 ANGLE = 58097.5929 DIHED = 77224.8538 1-4 NB = 25630.6278 1-4 EEL = 341473.9322 VDWAALS = 218430.4946 EELEC = -2803104.5375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 75453.000 TEMP(K) = 347.69 PRESS = 0.0 Etot = -1526844.4170 EKtot = 531878.2789 EPtot = -2058722.6959 BOND = 21979.3331 ANGLE = 58576.9584 DIHED = 77435.0439 1-4 NB = 25722.0998 1-4 EEL = 341514.8031 VDWAALS = 217979.8720 EELEC = -2801930.8062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 75454.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526845.3424 EKtot = 533077.4284 EPtot = -2059922.7708 BOND = 22153.6751 ANGLE = 58847.8026 DIHED = 77361.0606 1-4 NB = 25759.1311 1-4 EEL = 341669.3037 VDWAALS = 219034.9670 EELEC = -2804748.7110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 75455.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526852.4443 EKtot = 533450.8809 EPtot = -2060303.3251 BOND = 21899.0317 ANGLE = 58519.3866 DIHED = 77251.2711 1-4 NB = 25901.4153 1-4 EEL = 341456.3864 VDWAALS = 216765.9619 EELEC = -2802096.7782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 75456.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526844.9099 EKtot = 532229.9832 EPtot = -2059074.8931 BOND = 22073.6068 ANGLE = 58651.1807 DIHED = 77331.2540 1-4 NB = 25737.1459 1-4 EEL = 341495.2710 VDWAALS = 217350.0688 EELEC = -2801713.4203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 75457.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526850.8580 EKtot = 533040.1719 EPtot = -2059891.0299 BOND = 22047.5648 ANGLE = 58110.0381 DIHED = 77437.7265 1-4 NB = 25723.2734 1-4 EEL = 341601.7346 VDWAALS = 216768.1637 EELEC = -2801579.5311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 75458.000 TEMP(K) = 349.08 PRESS = 0.0 Etot = -1526851.5784 EKtot = 533995.9325 EPtot = -2060847.5110 BOND = 21968.6476 ANGLE = 58240.4221 DIHED = 77295.6380 1-4 NB = 25592.3173 1-4 EEL = 341404.4795 VDWAALS = 215408.7341 EELEC = -2800757.7497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 75459.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526848.2888 EKtot = 532992.2794 EPtot = -2059840.5681 BOND = 22094.8492 ANGLE = 58208.5838 DIHED = 77185.2334 1-4 NB = 25678.7185 1-4 EEL = 341507.6880 VDWAALS = 215854.2109 EELEC = -2800369.8519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 75460.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526848.4902 EKtot = 533151.6854 EPtot = -2060000.1756 BOND = 21936.5271 ANGLE = 58502.0774 DIHED = 77428.6392 1-4 NB = 25636.1832 1-4 EEL = 341229.4123 VDWAALS = 217901.2426 EELEC = -2802634.2573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 75461.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526856.2319 EKtot = 532951.2660 EPtot = -2059807.4979 BOND = 21903.2886 ANGLE = 58414.9834 DIHED = 77239.2617 1-4 NB = 25672.8894 1-4 EEL = 341556.2683 VDWAALS = 215640.8595 EELEC = -2800235.0488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 75462.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526851.9107 EKtot = 532967.6873 EPtot = -2059819.5979 BOND = 22044.2873 ANGLE = 58397.1625 DIHED = 77548.8834 1-4 NB = 25704.1932 1-4 EEL = 341397.9591 VDWAALS = 216992.5004 EELEC = -2801904.5839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 75463.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526852.4370 EKtot = 533090.6724 EPtot = -2059943.1094 BOND = 22175.5072 ANGLE = 58102.9992 DIHED = 77460.7979 1-4 NB = 25578.7606 1-4 EEL = 341365.5292 VDWAALS = 217210.7652 EELEC = -2801837.4687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 75464.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1526847.4091 EKtot = 532200.8036 EPtot = -2059048.2127 BOND = 22166.4664 ANGLE = 58629.4581 DIHED = 77347.3270 1-4 NB = 25742.8436 1-4 EEL = 341272.2517 VDWAALS = 216186.7616 EELEC = -2800393.3212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 75465.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526853.4036 EKtot = 532690.8559 EPtot = -2059544.2595 BOND = 21936.6022 ANGLE = 58271.4447 DIHED = 77488.1777 1-4 NB = 25818.7598 1-4 EEL = 341749.6670 VDWAALS = 216465.3668 EELEC = -2801274.2776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 75466.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526845.0576 EKtot = 532694.8352 EPtot = -2059539.8928 BOND = 21882.6181 ANGLE = 58504.4861 DIHED = 77625.1487 1-4 NB = 25653.2683 1-4 EEL = 341422.7152 VDWAALS = 217821.1452 EELEC = -2802449.2745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 75467.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526849.5676 EKtot = 532965.7011 EPtot = -2059815.2687 BOND = 22025.7876 ANGLE = 58351.3847 DIHED = 77623.0370 1-4 NB = 25685.1242 1-4 EEL = 341533.7100 VDWAALS = 218074.4968 EELEC = -2803108.8089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 75468.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526854.8097 EKtot = 532870.5616 EPtot = -2059725.3713 BOND = 21942.2790 ANGLE = 58329.0727 DIHED = 77456.8466 1-4 NB = 25660.2371 1-4 EEL = 341748.3120 VDWAALS = 217156.8316 EELEC = -2802018.9502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 75469.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526851.9464 EKtot = 532851.3045 EPtot = -2059703.2509 BOND = 21997.7583 ANGLE = 58528.1463 DIHED = 77269.6138 1-4 NB = 25717.8748 1-4 EEL = 341636.0354 VDWAALS = 217390.4573 EELEC = -2802243.1369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 75470.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526854.2099 EKtot = 533421.4685 EPtot = -2060275.6784 BOND = 22030.6298 ANGLE = 58319.8903 DIHED = 77498.5120 1-4 NB = 25811.3413 1-4 EEL = 341520.6595 VDWAALS = 217285.8585 EELEC = -2802742.5698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 75471.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526848.7109 EKtot = 533095.1963 EPtot = -2059943.9072 BOND = 22224.7386 ANGLE = 58228.6792 DIHED = 77273.0008 1-4 NB = 25618.9333 1-4 EEL = 341285.2440 VDWAALS = 217046.5354 EELEC = -2801621.0384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 75472.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526853.0965 EKtot = 533552.2035 EPtot = -2060405.2999 BOND = 21950.0345 ANGLE = 58581.7360 DIHED = 77302.0104 1-4 NB = 25623.4432 1-4 EEL = 341205.1814 VDWAALS = 218066.6131 EELEC = -2803134.3186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 75473.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526853.1612 EKtot = 533360.7766 EPtot = -2060213.9377 BOND = 21978.0839 ANGLE = 58257.6101 DIHED = 77481.9037 1-4 NB = 25649.0756 1-4 EEL = 341335.2436 VDWAALS = 216196.7231 EELEC = -2801112.5778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 75474.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526848.5284 EKtot = 533037.5519 EPtot = -2059886.0803 BOND = 22264.6872 ANGLE = 58216.7778 DIHED = 77432.2675 1-4 NB = 25685.3320 1-4 EEL = 341620.9660 VDWAALS = 216438.5001 EELEC = -2801544.6108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 75475.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526851.8154 EKtot = 533411.0593 EPtot = -2060262.8746 BOND = 22015.9862 ANGLE = 58637.9128 DIHED = 77316.4104 1-4 NB = 25639.9900 1-4 EEL = 341603.3712 VDWAALS = 216311.0407 EELEC = -2801787.5860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 75476.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526841.8310 EKtot = 533123.7393 EPtot = -2059965.5703 BOND = 22109.4499 ANGLE = 58630.4120 DIHED = 77255.4726 1-4 NB = 25656.8311 1-4 EEL = 341538.8556 VDWAALS = 217349.0025 EELEC = -2802505.5940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 75477.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526849.4771 EKtot = 533003.0601 EPtot = -2059852.5372 BOND = 22085.5232 ANGLE = 58465.7101 DIHED = 77535.1138 1-4 NB = 25728.6153 1-4 EEL = 341547.3414 VDWAALS = 218385.0129 EELEC = -2803599.8539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 75478.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526860.1372 EKtot = 533705.5279 EPtot = -2060565.6651 BOND = 22058.2202 ANGLE = 58503.1000 DIHED = 77400.8718 1-4 NB = 25731.5134 1-4 EEL = 341211.5635 VDWAALS = 217226.7652 EELEC = -2802697.6994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 75479.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1526858.0153 EKtot = 533868.9639 EPtot = -2060726.9792 BOND = 22127.0256 ANGLE = 58427.5723 DIHED = 77428.0747 1-4 NB = 25571.4113 1-4 EEL = 341033.3105 VDWAALS = 218003.7045 EELEC = -2803318.0781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 75480.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526847.4317 EKtot = 533005.2176 EPtot = -2059852.6493 BOND = 22290.8984 ANGLE = 58620.9080 DIHED = 77372.2550 1-4 NB = 25809.6286 1-4 EEL = 341495.7086 VDWAALS = 217594.2794 EELEC = -2803036.3274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 75481.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526847.2456 EKtot = 533098.9041 EPtot = -2059946.1497 BOND = 22336.5122 ANGLE = 58604.2262 DIHED = 77299.0098 1-4 NB = 25632.8283 1-4 EEL = 341217.9169 VDWAALS = 217844.9833 EELEC = -2802881.6265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 75482.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526851.7098 EKtot = 533399.8081 EPtot = -2060251.5179 BOND = 22027.9835 ANGLE = 58485.3039 DIHED = 77402.9251 1-4 NB = 25659.8273 1-4 EEL = 341374.0891 VDWAALS = 217739.2560 EELEC = -2802940.9028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 75483.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526846.9961 EKtot = 532482.6196 EPtot = -2059329.6156 BOND = 22079.7933 ANGLE = 58532.2328 DIHED = 77482.8909 1-4 NB = 25664.2988 1-4 EEL = 341398.1519 VDWAALS = 217570.2269 EELEC = -2802057.2102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 75484.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526845.2258 EKtot = 532618.9681 EPtot = -2059464.1940 BOND = 22027.4734 ANGLE = 59002.8068 DIHED = 77348.6977 1-4 NB = 25584.2007 1-4 EEL = 341465.3491 VDWAALS = 217597.3898 EELEC = -2802490.1113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 75485.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526846.8748 EKtot = 532518.8672 EPtot = -2059365.7420 BOND = 21986.2012 ANGLE = 58800.0417 DIHED = 77329.5981 1-4 NB = 25785.7079 1-4 EEL = 341224.8172 VDWAALS = 216430.0733 EELEC = -2800922.1814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 75486.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526849.9678 EKtot = 532709.5616 EPtot = -2059559.5294 BOND = 21989.8900 ANGLE = 58670.0074 DIHED = 77455.5653 1-4 NB = 25624.7078 1-4 EEL = 341555.1611 VDWAALS = 217192.7686 EELEC = -2802047.6295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 75487.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526849.0113 EKtot = 532437.4282 EPtot = -2059286.4395 BOND = 22130.1644 ANGLE = 58364.8421 DIHED = 77328.8426 1-4 NB = 25744.0477 1-4 EEL = 341563.4269 VDWAALS = 217139.5706 EELEC = -2801557.3340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 75488.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526847.3593 EKtot = 533080.4391 EPtot = -2059927.7985 BOND = 22043.4723 ANGLE = 58513.5207 DIHED = 77194.2638 1-4 NB = 25799.8967 1-4 EEL = 341577.5205 VDWAALS = 216891.2740 EELEC = -2801947.7466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 75489.000 TEMP(K) = 349.05 PRESS = 0.0 Etot = -1526846.8663 EKtot = 533956.5782 EPtot = -2060803.4444 BOND = 21949.9786 ANGLE = 58446.6971 DIHED = 77449.7655 1-4 NB = 25586.5365 1-4 EEL = 341402.4730 VDWAALS = 217521.7195 EELEC = -2803160.6145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 75490.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526850.9023 EKtot = 533161.5925 EPtot = -2060012.4948 BOND = 22129.9996 ANGLE = 58123.3682 DIHED = 77259.3489 1-4 NB = 25662.4161 1-4 EEL = 341269.3888 VDWAALS = 216054.1121 EELEC = -2800511.1285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 75491.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1526844.3473 EKtot = 532162.6903 EPtot = -2059007.0375 BOND = 22027.1472 ANGLE = 58638.6858 DIHED = 77469.8841 1-4 NB = 25796.6503 1-4 EEL = 341358.8200 VDWAALS = 215572.8932 EELEC = -2799871.1183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 75492.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526850.9949 EKtot = 533223.5634 EPtot = -2060074.5583 BOND = 21850.8957 ANGLE = 58343.0676 DIHED = 77563.4643 1-4 NB = 25678.6427 1-4 EEL = 341118.6216 VDWAALS = 217043.1108 EELEC = -2801672.3610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 75493.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526847.7894 EKtot = 533084.1223 EPtot = -2059931.9117 BOND = 22340.2542 ANGLE = 58485.9096 DIHED = 77165.0320 1-4 NB = 25569.3588 1-4 EEL = 340979.9119 VDWAALS = 218636.0368 EELEC = -2803108.4150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 75494.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526846.6796 EKtot = 532660.1277 EPtot = -2059506.8073 BOND = 22237.9632 ANGLE = 58668.9685 DIHED = 77383.2337 1-4 NB = 25672.8416 1-4 EEL = 341491.7165 VDWAALS = 216784.4683 EELEC = -2801745.9992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 75495.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526852.1123 EKtot = 532728.8015 EPtot = -2059580.9138 BOND = 21871.5463 ANGLE = 58624.5174 DIHED = 77078.9137 1-4 NB = 25743.9108 1-4 EEL = 341538.1322 VDWAALS = 217285.8123 EELEC = -2801723.7464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 75496.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526850.4708 EKtot = 532909.7653 EPtot = -2059760.2361 BOND = 22084.6469 ANGLE = 58404.0521 DIHED = 77241.8733 1-4 NB = 25559.6904 1-4 EEL = 341341.9437 VDWAALS = 216315.1677 EELEC = -2800707.6102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 75497.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526840.7713 EKtot = 532307.7589 EPtot = -2059148.5303 BOND = 22009.0655 ANGLE = 58782.5744 DIHED = 77171.2113 1-4 NB = 25687.8877 1-4 EEL = 341298.5543 VDWAALS = 217336.7527 EELEC = -2801434.5762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 75498.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526846.2118 EKtot = 533173.0089 EPtot = -2060019.2207 BOND = 22178.7354 ANGLE = 58329.0595 DIHED = 77329.5372 1-4 NB = 25712.0178 1-4 EEL = 341393.6604 VDWAALS = 216367.3309 EELEC = -2801329.5618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 75499.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526846.4136 EKtot = 533150.0867 EPtot = -2059996.5003 BOND = 21963.0291 ANGLE = 58596.7657 DIHED = 77272.4868 1-4 NB = 25731.5239 1-4 EEL = 341183.7290 VDWAALS = 216993.8236 EELEC = -2801737.8584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 75500.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526850.0852 EKtot = 533104.6221 EPtot = -2059954.7073 BOND = 21910.1686 ANGLE = 58250.0281 DIHED = 77437.6607 1-4 NB = 25585.8601 1-4 EEL = 341354.4739 VDWAALS = 218159.8997 EELEC = -2802652.7986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 75501.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526849.7711 EKtot = 533010.3367 EPtot = -2059860.1078 BOND = 22157.8687 ANGLE = 58527.0183 DIHED = 77577.2620 1-4 NB = 25666.4163 1-4 EEL = 341315.9450 VDWAALS = 217672.8473 EELEC = -2802777.4654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 75502.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526859.6260 EKtot = 533127.8223 EPtot = -2059987.4483 BOND = 22066.6659 ANGLE = 58356.8601 DIHED = 77482.5994 1-4 NB = 25650.9928 1-4 EEL = 341605.7619 VDWAALS = 217819.5901 EELEC = -2802969.9185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 75503.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526853.6122 EKtot = 533216.5940 EPtot = -2060070.2063 BOND = 22059.8142 ANGLE = 58538.8946 DIHED = 77432.8918 1-4 NB = 25636.5058 1-4 EEL = 341370.5609 VDWAALS = 217553.9542 EELEC = -2802662.8277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 75504.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526849.1898 EKtot = 532193.8365 EPtot = -2059043.0263 BOND = 21924.7438 ANGLE = 58613.0313 DIHED = 77551.7062 1-4 NB = 25615.4340 1-4 EEL = 341339.1221 VDWAALS = 217992.4941 EELEC = -2802079.5580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 75505.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526845.5124 EKtot = 532433.6095 EPtot = -2059279.1219 BOND = 22232.9359 ANGLE = 58254.6367 DIHED = 77505.0381 1-4 NB = 25717.0508 1-4 EEL = 341300.6498 VDWAALS = 216126.3205 EELEC = -2800415.7537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 75506.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526846.4937 EKtot = 532805.6090 EPtot = -2059652.1027 BOND = 22073.6414 ANGLE = 58635.8891 DIHED = 77449.2284 1-4 NB = 25805.7434 1-4 EEL = 341699.0434 VDWAALS = 216683.0379 EELEC = -2801998.6862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 75507.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526848.8271 EKtot = 532802.8567 EPtot = -2059651.6837 BOND = 22138.5257 ANGLE = 58220.9011 DIHED = 77350.1107 1-4 NB = 25661.0587 1-4 EEL = 341529.0964 VDWAALS = 216975.8512 EELEC = -2801527.2275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 75508.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526850.3147 EKtot = 533166.3437 EPtot = -2060016.6584 BOND = 21907.3205 ANGLE = 58306.8342 DIHED = 77433.5719 1-4 NB = 25714.2201 1-4 EEL = 341797.5600 VDWAALS = 217695.7359 EELEC = -2802871.9010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 75509.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526842.9245 EKtot = 532581.1770 EPtot = -2059424.1015 BOND = 22059.4660 ANGLE = 58615.1919 DIHED = 77383.6816 1-4 NB = 25709.5111 1-4 EEL = 341160.9832 VDWAALS = 217427.3095 EELEC = -2801780.2448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 75510.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526848.5216 EKtot = 533072.5340 EPtot = -2059921.0556 BOND = 21846.4283 ANGLE = 58425.8354 DIHED = 77334.3334 1-4 NB = 25717.0603 1-4 EEL = 341449.9615 VDWAALS = 217316.9124 EELEC = -2802011.5868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 75511.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526851.6751 EKtot = 532734.1036 EPtot = -2059585.7787 BOND = 21833.9000 ANGLE = 58413.9500 DIHED = 77305.8518 1-4 NB = 25673.3367 1-4 EEL = 341374.1483 VDWAALS = 217105.8278 EELEC = -2801292.7934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 75512.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526849.4502 EKtot = 533214.1737 EPtot = -2060063.6239 BOND = 21839.6270 ANGLE = 58262.8178 DIHED = 77388.7333 1-4 NB = 25557.1817 1-4 EEL = 341372.8575 VDWAALS = 216475.9027 EELEC = -2800960.7439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 75513.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526849.0509 EKtot = 533515.1653 EPtot = -2060364.2161 BOND = 21862.6549 ANGLE = 58563.0609 DIHED = 77252.7591 1-4 NB = 25678.3773 1-4 EEL = 341425.0317 VDWAALS = 215791.4985 EELEC = -2800937.5985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 75514.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526846.9507 EKtot = 533164.7973 EPtot = -2060011.7480 BOND = 21890.6849 ANGLE = 58742.2741 DIHED = 77325.7106 1-4 NB = 25667.6783 1-4 EEL = 341419.6805 VDWAALS = 216337.5986 EELEC = -2801395.3750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 75515.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526848.2387 EKtot = 533201.6881 EPtot = -2060049.9269 BOND = 21922.0995 ANGLE = 58628.8810 DIHED = 77380.5147 1-4 NB = 25711.8196 1-4 EEL = 341421.1223 VDWAALS = 216086.9676 EELEC = -2801201.3316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 75516.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526844.4470 EKtot = 532865.8828 EPtot = -2059710.3298 BOND = 21947.4106 ANGLE = 58409.1053 DIHED = 77338.0563 1-4 NB = 25663.6541 1-4 EEL = 341553.5218 VDWAALS = 217915.3942 EELEC = -2802537.4721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 75517.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526850.9217 EKtot = 533322.6700 EPtot = -2060173.5916 BOND = 22051.5340 ANGLE = 58346.8949 DIHED = 77477.4511 1-4 NB = 25640.2776 1-4 EEL = 341503.6843 VDWAALS = 216947.3252 EELEC = -2802140.7587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 75518.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526841.1715 EKtot = 532624.2873 EPtot = -2059465.4588 BOND = 22372.7465 ANGLE = 58437.6627 DIHED = 77457.8746 1-4 NB = 25651.6154 1-4 EEL = 341209.6970 VDWAALS = 215147.0160 EELEC = -2799742.0711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 75519.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526835.4018 EKtot = 532916.8278 EPtot = -2059752.2297 BOND = 22256.2904 ANGLE = 58763.1409 DIHED = 77213.1554 1-4 NB = 25754.8186 1-4 EEL = 341470.5018 VDWAALS = 217390.9061 EELEC = -2802601.0429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 75520.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526848.9875 EKtot = 533325.5724 EPtot = -2060174.5599 BOND = 22001.1266 ANGLE = 58357.0709 DIHED = 77336.7855 1-4 NB = 25631.3144 1-4 EEL = 341323.4903 VDWAALS = 217564.6835 EELEC = -2802389.0311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 75521.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526848.2997 EKtot = 532772.1283 EPtot = -2059620.4280 BOND = 22078.3138 ANGLE = 58277.7676 DIHED = 77470.9262 1-4 NB = 25667.7143 1-4 EEL = 341120.5093 VDWAALS = 218233.6252 EELEC = -2802469.2844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 75522.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526844.1375 EKtot = 533172.9573 EPtot = -2060017.0948 BOND = 22157.7593 ANGLE = 58697.6232 DIHED = 77433.4185 1-4 NB = 25492.5531 1-4 EEL = 341283.7866 VDWAALS = 217082.5364 EELEC = -2802164.7719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 75523.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526849.0797 EKtot = 532415.0111 EPtot = -2059264.0908 BOND = 22006.7857 ANGLE = 58405.1396 DIHED = 77349.1355 1-4 NB = 25783.5176 1-4 EEL = 341704.8522 VDWAALS = 218757.4846 EELEC = -2803271.0061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 75524.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526852.6817 EKtot = 533358.5753 EPtot = -2060211.2571 BOND = 21957.9408 ANGLE = 58366.9779 DIHED = 77390.2353 1-4 NB = 25725.0389 1-4 EEL = 341428.4332 VDWAALS = 217339.9824 EELEC = -2802419.8656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 75525.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526849.9726 EKtot = 533275.0169 EPtot = -2060124.9895 BOND = 22034.8055 ANGLE = 58527.1965 DIHED = 77393.3058 1-4 NB = 25544.7268 1-4 EEL = 341553.4372 VDWAALS = 217601.9885 EELEC = -2802780.4499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 75526.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526847.8660 EKtot = 532728.1977 EPtot = -2059576.0637 BOND = 22049.6610 ANGLE = 58576.5937 DIHED = 77213.8076 1-4 NB = 25588.8550 1-4 EEL = 341274.3426 VDWAALS = 216329.6488 EELEC = -2800608.9723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 75527.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526843.8839 EKtot = 533188.6458 EPtot = -2060032.5297 BOND = 22224.6590 ANGLE = 58407.7530 DIHED = 77428.7190 1-4 NB = 25655.7446 1-4 EEL = 341313.0731 VDWAALS = 217571.0774 EELEC = -2802633.5558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 75528.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526846.5186 EKtot = 532898.6993 EPtot = -2059745.2178 BOND = 22065.7184 ANGLE = 58690.7773 DIHED = 77242.2902 1-4 NB = 25738.3001 1-4 EEL = 341424.4141 VDWAALS = 217637.0338 EELEC = -2802543.7517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 75529.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1526838.8591 EKtot = 533810.1467 EPtot = -2060649.0058 BOND = 22182.1518 ANGLE = 58544.8130 DIHED = 77379.8909 1-4 NB = 25646.3441 1-4 EEL = 341330.1497 VDWAALS = 217501.7549 EELEC = -2803234.1102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 75530.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526845.2411 EKtot = 532478.8784 EPtot = -2059324.1195 BOND = 21944.8191 ANGLE = 58175.5248 DIHED = 77332.2897 1-4 NB = 25712.7781 1-4 EEL = 341560.9797 VDWAALS = 216999.0409 EELEC = -2801049.5519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 75531.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526845.9966 EKtot = 533605.2741 EPtot = -2060451.2707 BOND = 22028.7374 ANGLE = 58584.4794 DIHED = 77343.3052 1-4 NB = 25792.7383 1-4 EEL = 341151.0024 VDWAALS = 218087.1713 EELEC = -2803438.7047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 75532.000 TEMP(K) = 349.18 PRESS = 0.0 Etot = -1526847.5098 EKtot = 534152.8689 EPtot = -2061000.3787 BOND = 21825.8923 ANGLE = 58796.7022 DIHED = 77478.9240 1-4 NB = 25664.7381 1-4 EEL = 341364.6069 VDWAALS = 217444.5002 EELEC = -2803575.7424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 75533.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526846.3391 EKtot = 532923.7563 EPtot = -2059770.0954 BOND = 22416.1834 ANGLE = 58414.5567 DIHED = 77356.3142 1-4 NB = 25581.0070 1-4 EEL = 341305.5238 VDWAALS = 216002.1574 EELEC = -2800845.8379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 75534.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526843.0374 EKtot = 533282.6887 EPtot = -2060125.7261 BOND = 22150.6072 ANGLE = 58602.5225 DIHED = 77380.6026 1-4 NB = 25596.7831 1-4 EEL = 341483.6665 VDWAALS = 218678.8280 EELEC = -2804018.7359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 75535.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526845.0776 EKtot = 533261.1783 EPtot = -2060106.2559 BOND = 22259.1010 ANGLE = 58300.1655 DIHED = 77246.3027 1-4 NB = 25641.2827 1-4 EEL = 341338.9698 VDWAALS = 217183.8408 EELEC = -2802075.9184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 75536.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526845.0979 EKtot = 532966.5299 EPtot = -2059811.6279 BOND = 21939.9667 ANGLE = 58292.5192 DIHED = 77372.8037 1-4 NB = 25717.1927 1-4 EEL = 341455.4606 VDWAALS = 217372.2444 EELEC = -2801961.8151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 75537.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526837.9247 EKtot = 533190.2066 EPtot = -2060028.1313 BOND = 22034.6576 ANGLE = 59098.0687 DIHED = 77052.4546 1-4 NB = 25767.8165 1-4 EEL = 341138.2400 VDWAALS = 217357.8745 EELEC = -2802477.2433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 75538.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526839.7951 EKtot = 532867.4768 EPtot = -2059707.2718 BOND = 22056.7477 ANGLE = 58582.4276 DIHED = 77408.6755 1-4 NB = 25725.4804 1-4 EEL = 341329.9316 VDWAALS = 217102.3629 EELEC = -2801912.8976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 75539.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526839.8940 EKtot = 533361.0998 EPtot = -2060200.9938 BOND = 22091.1901 ANGLE = 58780.6394 DIHED = 77433.6214 1-4 NB = 25705.0422 1-4 EEL = 341370.5111 VDWAALS = 218430.0561 EELEC = -2804012.0543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 75540.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526840.5076 EKtot = 533190.9787 EPtot = -2060031.4863 BOND = 21947.9965 ANGLE = 58838.1477 DIHED = 77312.4855 1-4 NB = 25724.3830 1-4 EEL = 341347.6262 VDWAALS = 217544.2823 EELEC = -2802746.4074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 75541.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526849.4344 EKtot = 533303.4895 EPtot = -2060152.9240 BOND = 22113.8347 ANGLE = 58405.7751 DIHED = 77343.5073 1-4 NB = 25548.1068 1-4 EEL = 341491.8092 VDWAALS = 217250.3529 EELEC = -2802306.3100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 75542.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526847.8181 EKtot = 532597.1806 EPtot = -2059444.9987 BOND = 22060.1251 ANGLE = 58444.5852 DIHED = 77351.9792 1-4 NB = 25771.4681 1-4 EEL = 341456.8059 VDWAALS = 216109.1899 EELEC = -2800639.1520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 75543.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526849.7306 EKtot = 533641.4053 EPtot = -2060491.1359 BOND = 22090.6056 ANGLE = 58410.5122 DIHED = 77346.1365 1-4 NB = 25631.2823 1-4 EEL = 341448.5156 VDWAALS = 217711.9537 EELEC = -2803130.1418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 75544.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526851.1642 EKtot = 533360.0892 EPtot = -2060211.2534 BOND = 21776.4830 ANGLE = 58588.0407 DIHED = 77410.9236 1-4 NB = 25761.2410 1-4 EEL = 341386.5087 VDWAALS = 217331.4698 EELEC = -2802465.9202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 75545.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526846.4743 EKtot = 532326.9473 EPtot = -2059173.4217 BOND = 22043.4025 ANGLE = 58395.0465 DIHED = 77689.4728 1-4 NB = 25762.8360 1-4 EEL = 341323.7516 VDWAALS = 217020.4134 EELEC = -2801408.3445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 75546.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526846.1648 EKtot = 533252.8975 EPtot = -2060099.0623 BOND = 22022.1738 ANGLE = 58342.8836 DIHED = 77464.9007 1-4 NB = 25698.1125 1-4 EEL = 341441.0455 VDWAALS = 217662.8803 EELEC = -2802731.0586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 75547.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526839.1009 EKtot = 533400.3217 EPtot = -2060239.4227 BOND = 22170.9255 ANGLE = 58775.1709 DIHED = 77283.1842 1-4 NB = 25580.3473 1-4 EEL = 341151.8082 VDWAALS = 217767.1915 EELEC = -2802968.0503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 75548.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526842.8961 EKtot = 533221.3792 EPtot = -2060064.2752 BOND = 21976.7258 ANGLE = 58565.4574 DIHED = 77442.9306 1-4 NB = 25633.4766 1-4 EEL = 341279.0080 VDWAALS = 218138.8723 EELEC = -2803100.7460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 75549.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526843.5152 EKtot = 532911.2015 EPtot = -2059754.7167 BOND = 22168.6474 ANGLE = 58413.8570 DIHED = 77338.9315 1-4 NB = 25739.2642 1-4 EEL = 341205.8959 VDWAALS = 217680.3353 EELEC = -2802301.6481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 75550.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526839.9799 EKtot = 533389.9750 EPtot = -2060229.9549 BOND = 22215.7497 ANGLE = 58407.1226 DIHED = 77361.0658 1-4 NB = 25666.6420 1-4 EEL = 341343.9244 VDWAALS = 216489.6971 EELEC = -2801714.1566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 75551.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526844.3986 EKtot = 533353.7342 EPtot = -2060198.1328 BOND = 21947.2617 ANGLE = 58601.0077 DIHED = 77359.7958 1-4 NB = 25666.0361 1-4 EEL = 341325.9137 VDWAALS = 218007.7171 EELEC = -2803105.8649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 75552.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526837.6470 EKtot = 532395.7075 EPtot = -2059233.3545 BOND = 22222.9761 ANGLE = 58853.8392 DIHED = 77412.6678 1-4 NB = 25761.3423 1-4 EEL = 341446.9566 VDWAALS = 217721.3374 EELEC = -2802652.4739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 75553.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526845.4843 EKtot = 532924.2645 EPtot = -2059769.7488 BOND = 22004.1816 ANGLE = 58758.1867 DIHED = 77390.9492 1-4 NB = 25865.5427 1-4 EEL = 341263.4617 VDWAALS = 217857.3810 EELEC = -2802909.4517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 75554.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526842.6701 EKtot = 532888.8824 EPtot = -2059731.5526 BOND = 22245.3518 ANGLE = 58898.7014 DIHED = 77407.4234 1-4 NB = 25664.5752 1-4 EEL = 341451.2282 VDWAALS = 216790.8225 EELEC = -2802189.6550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 75555.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526845.5961 EKtot = 532381.0769 EPtot = -2059226.6730 BOND = 22178.4245 ANGLE = 58656.9173 DIHED = 77470.3478 1-4 NB = 25663.4589 1-4 EEL = 341465.2802 VDWAALS = 217266.3905 EELEC = -2801927.4922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 75556.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526846.1651 EKtot = 532533.2403 EPtot = -2059379.4054 BOND = 22266.3225 ANGLE = 58813.8594 DIHED = 77489.2999 1-4 NB = 25576.4535 1-4 EEL = 341207.3457 VDWAALS = 218089.6767 EELEC = -2802822.3630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 75557.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526847.4795 EKtot = 532665.7750 EPtot = -2059513.2545 BOND = 22288.8716 ANGLE = 58625.9888 DIHED = 77532.2262 1-4 NB = 25762.8111 1-4 EEL = 341350.8437 VDWAALS = 218082.9724 EELEC = -2803156.9682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 75558.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526844.9641 EKtot = 533305.4630 EPtot = -2060150.4271 BOND = 22072.3314 ANGLE = 58441.2344 DIHED = 77472.4264 1-4 NB = 25748.5149 1-4 EEL = 341264.8398 VDWAALS = 217325.4174 EELEC = -2802475.1913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 75559.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526842.3054 EKtot = 533297.0639 EPtot = -2060139.3692 BOND = 22199.1034 ANGLE = 58634.6628 DIHED = 77310.8483 1-4 NB = 25678.4228 1-4 EEL = 341571.7225 VDWAALS = 217235.3310 EELEC = -2802769.4601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 75560.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526844.6068 EKtot = 532969.4626 EPtot = -2059814.0694 BOND = 22271.5395 ANGLE = 58727.4978 DIHED = 77482.1005 1-4 NB = 25646.0163 1-4 EEL = 341350.1972 VDWAALS = 216826.7422 EELEC = -2802118.1629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 75561.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526841.7021 EKtot = 532832.9456 EPtot = -2059674.6477 BOND = 22143.5403 ANGLE = 58839.6680 DIHED = 77258.6282 1-4 NB = 25665.8905 1-4 EEL = 341640.5047 VDWAALS = 216761.7681 EELEC = -2801984.6475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 75562.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526848.4788 EKtot = 532840.6003 EPtot = -2059689.0791 BOND = 21780.4987 ANGLE = 58891.9033 DIHED = 77402.7643 1-4 NB = 25681.9206 1-4 EEL = 341302.4444 VDWAALS = 216722.8237 EELEC = -2801471.4341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4330E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 75563.000 TEMP(K) = 347.52 PRESS = 0.0 Etot = -1526845.8957 EKtot = 531612.7105 EPtot = -2058458.6061 BOND = 22304.3057 ANGLE = 58827.0765 DIHED = 77394.5794 1-4 NB = 25740.9799 1-4 EEL = 341522.1875 VDWAALS = 216685.4251 EELEC = -2800933.1601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 75564.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526850.6466 EKtot = 533451.9962 EPtot = -2060302.6428 BOND = 22226.0753 ANGLE = 58434.9170 DIHED = 77528.2598 1-4 NB = 25727.5611 1-4 EEL = 341300.9263 VDWAALS = 217665.6539 EELEC = -2803186.0362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 75565.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526844.0113 EKtot = 532292.9027 EPtot = -2059136.9141 BOND = 21961.4237 ANGLE = 58626.8860 DIHED = 77501.5648 1-4 NB = 25682.3530 1-4 EEL = 341635.8339 VDWAALS = 216740.2498 EELEC = -2801285.2254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 75566.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526845.8914 EKtot = 532691.9290 EPtot = -2059537.8204 BOND = 22003.5404 ANGLE = 58852.5412 DIHED = 77347.7930 1-4 NB = 25814.9892 1-4 EEL = 341592.3880 VDWAALS = 217381.0828 EELEC = -2802530.1550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 75567.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1526846.6018 EKtot = 532292.0469 EPtot = -2059138.6487 BOND = 22065.3887 ANGLE = 58597.6974 DIHED = 77475.4317 1-4 NB = 25762.3829 1-4 EEL = 341670.8296 VDWAALS = 217209.5213 EELEC = -2801919.9001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 75568.000 TEMP(K) = 349.17 PRESS = 0.0 Etot = -1526847.2584 EKtot = 534129.1626 EPtot = -2060976.4210 BOND = 22073.1970 ANGLE = 58753.7608 DIHED = 77468.1288 1-4 NB = 25635.2910 1-4 EEL = 341424.5353 VDWAALS = 215276.3768 EELEC = -2801607.7107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 75569.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526842.1367 EKtot = 532680.6006 EPtot = -2059522.7373 BOND = 22155.9432 ANGLE = 59125.0843 DIHED = 77243.6692 1-4 NB = 25841.4912 1-4 EEL = 341413.4254 VDWAALS = 217562.2867 EELEC = -2802864.6372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 75570.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526847.9431 EKtot = 532676.1936 EPtot = -2059524.1368 BOND = 21859.7828 ANGLE = 58824.5452 DIHED = 77366.9143 1-4 NB = 25909.7360 1-4 EEL = 341602.8795 VDWAALS = 217390.3564 EELEC = -2802478.3509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 75571.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526842.5130 EKtot = 533038.5722 EPtot = -2059881.0851 BOND = 22157.5509 ANGLE = 58733.0374 DIHED = 77411.3808 1-4 NB = 25621.1220 1-4 EEL = 341347.0320 VDWAALS = 218176.0733 EELEC = -2803327.2814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 75572.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526846.0263 EKtot = 532845.9957 EPtot = -2059692.0220 BOND = 22308.3215 ANGLE = 58588.7630 DIHED = 77363.0717 1-4 NB = 25581.3832 1-4 EEL = 341222.3427 VDWAALS = 216985.2901 EELEC = -2801741.1942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 75573.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526850.8008 EKtot = 533525.0064 EPtot = -2060375.8072 BOND = 22138.3625 ANGLE = 58445.4971 DIHED = 77384.0849 1-4 NB = 25609.2899 1-4 EEL = 341473.3682 VDWAALS = 217223.4443 EELEC = -2802649.8542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 75574.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526846.4038 EKtot = 533090.6520 EPtot = -2059937.0558 BOND = 21996.6401 ANGLE = 58835.3883 DIHED = 77623.2096 1-4 NB = 25696.5821 1-4 EEL = 341283.8975 VDWAALS = 217755.8096 EELEC = -2803128.5831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 75575.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526844.4071 EKtot = 532602.2454 EPtot = -2059446.6525 BOND = 22405.3416 ANGLE = 58695.9540 DIHED = 77419.0745 1-4 NB = 25658.2699 1-4 EEL = 341048.8183 VDWAALS = 216983.1980 EELEC = -2801657.3088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 75576.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1526846.6670 EKtot = 532124.5477 EPtot = -2058971.2148 BOND = 22224.1747 ANGLE = 58901.3365 DIHED = 77276.8452 1-4 NB = 25798.3993 1-4 EEL = 341357.5847 VDWAALS = 216576.6441 EELEC = -2801106.1993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 75577.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526841.7351 EKtot = 532667.2643 EPtot = -2059508.9994 BOND = 22284.4568 ANGLE = 58809.4180 DIHED = 77435.5938 1-4 NB = 25727.8202 1-4 EEL = 341295.7020 VDWAALS = 217026.8908 EELEC = -2802088.8810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 75578.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526846.2491 EKtot = 532916.4323 EPtot = -2059762.6814 BOND = 22266.5684 ANGLE = 58745.1547 DIHED = 77323.6527 1-4 NB = 25727.2911 1-4 EEL = 341320.6787 VDWAALS = 217850.4913 EELEC = -2802996.5183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 75579.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526850.0639 EKtot = 533571.2275 EPtot = -2060421.2913 BOND = 22335.7555 ANGLE = 58571.9247 DIHED = 77486.8534 1-4 NB = 25625.7790 1-4 EEL = 341445.0305 VDWAALS = 217226.5088 EELEC = -2803113.1432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 75580.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526844.0052 EKtot = 533385.3217 EPtot = -2060229.3270 BOND = 22181.1148 ANGLE = 58826.8366 DIHED = 77549.6996 1-4 NB = 25529.9647 1-4 EEL = 341187.6744 VDWAALS = 217475.1969 EELEC = -2802979.8140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 75581.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526844.0031 EKtot = 532744.2304 EPtot = -2059588.2335 BOND = 22153.5507 ANGLE = 58884.5855 DIHED = 77428.2244 1-4 NB = 25779.0027 1-4 EEL = 341353.3757 VDWAALS = 216770.9190 EELEC = -2801957.8915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 75582.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526845.4187 EKtot = 533058.7095 EPtot = -2059904.1282 BOND = 22295.9979 ANGLE = 58429.7547 DIHED = 77530.3733 1-4 NB = 25689.0260 1-4 EEL = 341214.2953 VDWAALS = 216504.6939 EELEC = -2801568.2694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 75583.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526836.6948 EKtot = 533151.0213 EPtot = -2059987.7160 BOND = 22159.6584 ANGLE = 59009.9660 DIHED = 77361.6543 1-4 NB = 25660.3412 1-4 EEL = 341086.9560 VDWAALS = 216427.5094 EELEC = -2801693.8014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 75584.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526842.0747 EKtot = 532632.7571 EPtot = -2059474.8318 BOND = 22111.8188 ANGLE = 58652.0570 DIHED = 77367.6501 1-4 NB = 25656.0436 1-4 EEL = 341641.3473 VDWAALS = 216633.7797 EELEC = -2801537.5283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 75585.000 TEMP(K) = 347.77 PRESS = 0.0 Etot = -1526836.8618 EKtot = 531988.3861 EPtot = -2058825.2478 BOND = 22172.1452 ANGLE = 58829.1236 DIHED = 77475.4106 1-4 NB = 25660.8030 1-4 EEL = 341422.8353 VDWAALS = 217490.4759 EELEC = -2801876.0413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 75586.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526842.3021 EKtot = 532802.4437 EPtot = -2059644.7458 BOND = 22075.2608 ANGLE = 58613.1619 DIHED = 77601.7088 1-4 NB = 25626.3178 1-4 EEL = 341494.4924 VDWAALS = 216163.5302 EELEC = -2801219.2176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 75587.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526841.9849 EKtot = 533264.0591 EPtot = -2060106.0440 BOND = 22161.7031 ANGLE = 59004.9767 DIHED = 77539.8762 1-4 NB = 25656.9657 1-4 EEL = 341561.0776 VDWAALS = 217333.1458 EELEC = -2803363.7891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 75588.000 TEMP(K) = 349.07 PRESS = 0.0 Etot = -1526847.0850 EKtot = 533982.4024 EPtot = -2060829.4873 BOND = 22129.0890 ANGLE = 58765.3688 DIHED = 77258.3275 1-4 NB = 25603.8260 1-4 EEL = 341234.1740 VDWAALS = 216955.5821 EELEC = -2802775.8547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 75589.000 TEMP(K) = 347.69 PRESS = 0.0 Etot = -1526840.3677 EKtot = 531867.5206 EPtot = -2058707.8883 BOND = 22335.1249 ANGLE = 58850.3684 DIHED = 77386.8197 1-4 NB = 25752.5927 1-4 EEL = 341485.4047 VDWAALS = 216642.4043 EELEC = -2801160.6031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 75590.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526847.0141 EKtot = 533297.1282 EPtot = -2060144.1422 BOND = 22203.4252 ANGLE = 58686.2954 DIHED = 77539.4241 1-4 NB = 25652.8783 1-4 EEL = 341414.4745 VDWAALS = 216575.6863 EELEC = -2802216.3261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 75591.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526845.1057 EKtot = 533275.2886 EPtot = -2060120.3943 BOND = 22166.0020 ANGLE = 59124.8970 DIHED = 77301.9601 1-4 NB = 25620.7336 1-4 EEL = 341129.2007 VDWAALS = 216749.0049 EELEC = -2802212.1926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 75592.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526843.2685 EKtot = 532670.1937 EPtot = -2059513.4622 BOND = 22307.6192 ANGLE = 58963.4400 DIHED = 77241.7962 1-4 NB = 25713.8453 1-4 EEL = 341622.0360 VDWAALS = 216789.7072 EELEC = -2802151.9061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 75593.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526836.9606 EKtot = 532196.3820 EPtot = -2059033.3426 BOND = 22157.4280 ANGLE = 59041.3080 DIHED = 77249.8236 1-4 NB = 25770.8560 1-4 EEL = 341476.5306 VDWAALS = 216553.8445 EELEC = -2801283.1332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 75594.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526846.0026 EKtot = 532723.2303 EPtot = -2059569.2329 BOND = 22312.7867 ANGLE = 58241.5294 DIHED = 77436.5843 1-4 NB = 25708.0873 1-4 EEL = 341530.5584 VDWAALS = 217833.1799 EELEC = -2802631.9589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 75595.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526842.2575 EKtot = 532234.9568 EPtot = -2059077.2143 BOND = 22121.9003 ANGLE = 58621.6555 DIHED = 77372.1968 1-4 NB = 25840.6581 1-4 EEL = 341771.5464 VDWAALS = 216172.4051 EELEC = -2800977.5767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 75596.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526843.4635 EKtot = 533231.6156 EPtot = -2060075.0790 BOND = 22043.7195 ANGLE = 58509.6160 DIHED = 77424.3060 1-4 NB = 25679.9083 1-4 EEL = 341327.4930 VDWAALS = 217706.1482 EELEC = -2802766.2701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 75597.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526840.6522 EKtot = 533215.9185 EPtot = -2060056.5708 BOND = 21901.8286 ANGLE = 58843.0227 DIHED = 77461.5165 1-4 NB = 25740.4967 1-4 EEL = 341717.6978 VDWAALS = 218227.9944 EELEC = -2803949.1273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 75598.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526846.8791 EKtot = 533003.9349 EPtot = -2059850.8139 BOND = 22003.0282 ANGLE = 58503.6025 DIHED = 77435.5472 1-4 NB = 25757.4462 1-4 EEL = 341474.9792 VDWAALS = 217817.3469 EELEC = -2802842.7642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 75599.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526842.1683 EKtot = 533102.9982 EPtot = -2059945.1665 BOND = 22327.5979 ANGLE = 58607.3504 DIHED = 77404.7568 1-4 NB = 25784.9522 1-4 EEL = 341324.0197 VDWAALS = 216591.9031 EELEC = -2801985.7466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 75600.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526850.1211 EKtot = 533227.9911 EPtot = -2060078.1122 BOND = 22254.8493 ANGLE = 58665.5765 DIHED = 77301.1361 1-4 NB = 25493.0782 1-4 EEL = 341343.3379 VDWAALS = 218883.6713 EELEC = -2804019.7614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 75600.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526850.5403 EKtot = 532946.0335 EPtot = -2059796.5738 BOND = 22064.6625 ANGLE = 58509.8126 DIHED = 77420.6429 1-4 NB = 25671.8804 1-4 EEL = 341386.3605 VDWAALS = 217167.6671 EELEC = -2802017.5999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 75600.000 TEMP(K) = 0.30 PRESS = 0.0 Etot = 5.0048 EKtot = 453.8636 EPtot = 454.9633 BOND = 141.4321 ANGLE = 210.4665 DIHED = 109.4292 1-4 NB = 75.4867 1-4 EEL = 170.9405 VDWAALS = 755.5778 EELEC = 927.6160 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 5.0235 Ewald error estimate: 0.1991E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11812.02 25.71 | Nonbond 32030.10 69.72 | Bond 11.80 0.03 | Angle 96.75 0.21 | Dihedral 387.47 0.84 | Shake 814.15 1.77 | RunMD 788.94 1.72 | Other 0.61 0.00 | ------------------------------ | Total 45941.84 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4375.24 9.52 | Build List 1484.94 3.23 | --------------------------------- | Total 5860.18 12.76 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16453.67 35.81 | Exclude Masked 444.39 0.97 | Other 1466.69 3.19 | --------------------------------- | Total 18364.75 39.97 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 523.25 1.14 | Grid Charges 547.86 1.19 | Scalar Sum 1976.74 4.30 | Gradient Sum 818.57 1.78 | FFT 3698.18 8.05 | --------------------------------- | Total 7564.61 16.47 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 219.13 0.48 | Image Reassign 20.27 0.04 | FFT Reassign 0.77 0.00 | ------------------------------------ | Total 240.17 0.52 | Master Setup CPU time: 6.04 seconds | Master NonSetup CPU time: 47857.24 seconds | Master Total CPU time: 47863.27 seconds 13.30 hours | Master Setup wall time: 6 seconds | Master NonSetup wall time: 47999 seconds | Master Total wall time: 48005 seconds 13.33 hours