------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 01/04/2009 at 04:58:05 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp320_prod83.out | INPCRD: 116_1XCK_apo_temp320_prod82.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp320_prod83.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp320_prod83.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 = 92400.000 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) = 92401.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644218.9615 EKtot = 487880.7600 EPtot = -2132099.7216 BOND = 20565.6226 ANGLE = 54475.6565 DIHED = 76258.0646 1-4 NB = 25249.9062 1-4 EEL = 340909.9633 VDWAALS = 230274.3621 EELEC = -2879833.2968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 92402.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644230.3789 EKtot = 488450.9809 EPtot = -2132681.3597 BOND = 20269.9677 ANGLE = 54494.1465 DIHED = 76256.6301 1-4 NB = 25209.4006 1-4 EEL = 341145.9452 VDWAALS = 230944.8828 EELEC = -2881002.3327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 92403.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644224.3010 EKtot = 487550.2636 EPtot = -2131774.5646 BOND = 20716.6469 ANGLE = 54032.8191 DIHED = 76423.1800 1-4 NB = 25213.4334 1-4 EEL = 341229.5568 VDWAALS = 231609.6710 EELEC = -2880999.8717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 92404.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644224.3991 EKtot = 487396.5619 EPtot = -2131620.9610 BOND = 20528.9554 ANGLE = 54236.1191 DIHED = 76365.4655 1-4 NB = 25266.8540 1-4 EEL = 340995.3275 VDWAALS = 230294.8556 EELEC = -2879308.5381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 92405.000 TEMP(K) = 318.20 PRESS = 0.0 Etot = -1644229.6281 EKtot = 486760.5317 EPtot = -2130990.1598 BOND = 20533.1878 ANGLE = 54262.6407 DIHED = 76170.6922 1-4 NB = 25316.4202 1-4 EEL = 341638.3188 VDWAALS = 230019.4640 EELEC = -2878930.8834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 92406.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644229.6080 EKtot = 488032.5428 EPtot = -2132262.1509 BOND = 20663.6112 ANGLE = 54221.6333 DIHED = 76175.5625 1-4 NB = 25277.4705 1-4 EEL = 341332.6032 VDWAALS = 230968.0349 EELEC = -2880901.0664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 92407.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644228.3568 EKtot = 487485.0251 EPtot = -2131713.3819 BOND = 20451.5861 ANGLE = 54625.6459 DIHED = 76234.7759 1-4 NB = 25383.8502 1-4 EEL = 341329.6375 VDWAALS = 231575.9509 EELEC = -2881314.8283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 92408.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644225.6400 EKtot = 487707.7503 EPtot = -2131933.3903 BOND = 20595.4090 ANGLE = 54520.7902 DIHED = 76237.0101 1-4 NB = 25330.4011 1-4 EEL = 341231.2753 VDWAALS = 229674.2964 EELEC = -2879522.5723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 92409.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644229.5217 EKtot = 488064.6597 EPtot = -2132294.1814 BOND = 20448.7614 ANGLE = 54382.9109 DIHED = 76208.0949 1-4 NB = 25311.7443 1-4 EEL = 341397.7689 VDWAALS = 229796.0165 EELEC = -2879839.4783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 92410.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644230.3927 EKtot = 487761.7043 EPtot = -2131992.0970 BOND = 20485.4917 ANGLE = 54592.2382 DIHED = 76356.0728 1-4 NB = 25251.9513 1-4 EEL = 341164.8633 VDWAALS = 232397.5386 EELEC = -2882240.2530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 92411.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644226.4350 EKtot = 488113.1209 EPtot = -2132339.5559 BOND = 20551.0473 ANGLE = 54185.1610 DIHED = 76249.0231 1-4 NB = 25283.5782 1-4 EEL = 341273.3964 VDWAALS = 231497.5946 EELEC = -2881379.3565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 92412.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644228.6451 EKtot = 488203.7058 EPtot = -2132432.3509 BOND = 20415.0789 ANGLE = 54199.3649 DIHED = 76218.7065 1-4 NB = 25376.8002 1-4 EEL = 341093.6083 VDWAALS = 231604.5916 EELEC = -2881340.5013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 92413.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644223.1224 EKtot = 487615.5032 EPtot = -2131838.6256 BOND = 20774.5038 ANGLE = 54083.7285 DIHED = 76153.4244 1-4 NB = 25127.1123 1-4 EEL = 340787.9105 VDWAALS = 229784.6145 EELEC = -2878549.9196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 92414.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644226.5187 EKtot = 487621.0015 EPtot = -2131847.5202 BOND = 20345.3905 ANGLE = 54041.2934 DIHED = 76234.5626 1-4 NB = 25264.7593 1-4 EEL = 341319.7533 VDWAALS = 230219.2229 EELEC = -2879272.5023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 92415.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644226.3264 EKtot = 487981.8726 EPtot = -2132208.1989 BOND = 20501.3214 ANGLE = 54015.6809 DIHED = 76229.9209 1-4 NB = 25154.0410 1-4 EEL = 340843.0738 VDWAALS = 232100.9588 EELEC = -2881053.1956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 92416.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644226.0853 EKtot = 487575.6420 EPtot = -2131801.7273 BOND = 20240.9987 ANGLE = 54074.7969 DIHED = 76128.2471 1-4 NB = 25287.8181 1-4 EEL = 341071.1938 VDWAALS = 229950.5490 EELEC = -2878555.3308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 92417.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644227.1698 EKtot = 488206.2772 EPtot = -2132433.4470 BOND = 20313.6306 ANGLE = 54165.1031 DIHED = 76194.6160 1-4 NB = 25204.0029 1-4 EEL = 341232.1563 VDWAALS = 230352.9627 EELEC = -2879895.9186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 92418.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644221.4954 EKtot = 487990.3828 EPtot = -2132211.8781 BOND = 20670.9055 ANGLE = 53939.6276 DIHED = 76221.1981 1-4 NB = 25217.2753 1-4 EEL = 341196.7626 VDWAALS = 230000.8350 EELEC = -2879458.4822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 92419.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644232.4374 EKtot = 488005.4930 EPtot = -2132237.9305 BOND = 20440.2197 ANGLE = 54336.8655 DIHED = 76403.6335 1-4 NB = 25323.4199 1-4 EEL = 341303.5506 VDWAALS = 230125.1337 EELEC = -2880170.7534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 92420.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644228.5069 EKtot = 488051.0563 EPtot = -2132279.5632 BOND = 20459.2300 ANGLE = 54122.9455 DIHED = 76090.6377 1-4 NB = 25239.5955 1-4 EEL = 341022.5799 VDWAALS = 231762.3582 EELEC = -2880976.9100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 92421.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644228.3122 EKtot = 488354.9980 EPtot = -2132583.3102 BOND = 20091.9294 ANGLE = 54407.9180 DIHED = 76210.0587 1-4 NB = 25315.2763 1-4 EEL = 341211.2443 VDWAALS = 230480.4467 EELEC = -2880300.1836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 92422.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644230.8549 EKtot = 488101.6602 EPtot = -2132332.5151 BOND = 20415.8613 ANGLE = 54125.6486 DIHED = 76156.5531 1-4 NB = 25282.2341 1-4 EEL = 341666.3385 VDWAALS = 230985.9672 EELEC = -2880965.1179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 92423.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644227.0480 EKtot = 487262.7040 EPtot = -2131489.7519 BOND = 20457.0189 ANGLE = 54254.2665 DIHED = 76217.3083 1-4 NB = 25397.6535 1-4 EEL = 341202.3781 VDWAALS = 230923.4381 EELEC = -2879941.8154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 92424.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644220.2150 EKtot = 487884.5239 EPtot = -2132104.7390 BOND = 20564.9933 ANGLE = 54131.7429 DIHED = 76172.2323 1-4 NB = 25257.8607 1-4 EEL = 341120.7894 VDWAALS = 230339.6557 EELEC = -2879692.0133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 92425.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644224.8933 EKtot = 487636.5198 EPtot = -2131861.4131 BOND = 20441.4954 ANGLE = 54076.1132 DIHED = 76315.8762 1-4 NB = 25242.2880 1-4 EEL = 341189.6874 VDWAALS = 231498.1108 EELEC = -2880624.9840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 92426.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644228.7668 EKtot = 488414.3448 EPtot = -2132643.1116 BOND = 20418.4220 ANGLE = 54173.2141 DIHED = 76084.9099 1-4 NB = 25219.4417 1-4 EEL = 341221.0902 VDWAALS = 230542.3720 EELEC = -2880302.5613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 92427.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644223.8500 EKtot = 488044.6997 EPtot = -2132268.5496 BOND = 20404.7480 ANGLE = 54506.9039 DIHED = 76104.8959 1-4 NB = 25299.2120 1-4 EEL = 341231.5799 VDWAALS = 229835.8543 EELEC = -2879651.7436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 92428.000 TEMP(K) = 318.35 PRESS = 0.0 Etot = -1644222.6475 EKtot = 486986.4415 EPtot = -2131209.0890 BOND = 20532.8928 ANGLE = 54296.0311 DIHED = 76305.1304 1-4 NB = 25174.5515 1-4 EEL = 341279.1762 VDWAALS = 229884.4616 EELEC = -2878681.3326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 92429.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644224.3995 EKtot = 487843.7299 EPtot = -2132068.1294 BOND = 20573.4081 ANGLE = 54378.5518 DIHED = 76234.1519 1-4 NB = 25329.1539 1-4 EEL = 341345.8631 VDWAALS = 231061.8070 EELEC = -2880991.0653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 92430.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644232.1747 EKtot = 488187.9330 EPtot = -2132420.1077 BOND = 20466.8950 ANGLE = 54313.6428 DIHED = 76143.3240 1-4 NB = 25079.5218 1-4 EEL = 341269.1026 VDWAALS = 232217.8516 EELEC = -2881910.4456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 92431.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644228.0097 EKtot = 488425.5430 EPtot = -2132653.5527 BOND = 20560.3177 ANGLE = 54263.4963 DIHED = 76124.1440 1-4 NB = 25324.0066 1-4 EEL = 341338.1660 VDWAALS = 231157.6180 EELEC = -2881421.3012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 92432.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644224.8200 EKtot = 487726.4044 EPtot = -2131951.2244 BOND = 20530.8521 ANGLE = 54183.7370 DIHED = 76372.0632 1-4 NB = 25397.5599 1-4 EEL = 341419.0323 VDWAALS = 231420.8016 EELEC = -2881275.2706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 92433.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644228.5338 EKtot = 487614.1828 EPtot = -2131842.7166 BOND = 20597.1719 ANGLE = 54192.8356 DIHED = 76199.9614 1-4 NB = 25214.5954 1-4 EEL = 341178.0124 VDWAALS = 230377.8281 EELEC = -2879603.1214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 92434.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644222.7524 EKtot = 488445.9436 EPtot = -2132668.6960 BOND = 20576.8967 ANGLE = 54306.5238 DIHED = 76451.3561 1-4 NB = 25310.1564 1-4 EEL = 341246.3670 VDWAALS = 232125.1125 EELEC = -2882685.1084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 92435.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644224.0447 EKtot = 488033.6591 EPtot = -2132257.7038 BOND = 20598.4428 ANGLE = 54725.7630 DIHED = 76240.0653 1-4 NB = 25136.0637 1-4 EEL = 341010.9908 VDWAALS = 231558.1486 EELEC = -2881527.1780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 92436.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644224.2383 EKtot = 488355.9115 EPtot = -2132580.1498 BOND = 20539.9581 ANGLE = 54310.8577 DIHED = 76251.0355 1-4 NB = 25283.9133 1-4 EEL = 341344.0091 VDWAALS = 231453.0565 EELEC = -2881762.9800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 92437.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644230.0924 EKtot = 487858.1446 EPtot = -2132088.2370 BOND = 20563.3085 ANGLE = 54030.1252 DIHED = 76268.0882 1-4 NB = 25265.4267 1-4 EEL = 341197.9514 VDWAALS = 231076.6716 EELEC = -2880489.8086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 92438.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644226.5290 EKtot = 487027.7873 EPtot = -2131254.3163 BOND = 20555.9925 ANGLE = 54344.0603 DIHED = 76315.1831 1-4 NB = 25129.7416 1-4 EEL = 341147.9797 VDWAALS = 230797.3388 EELEC = -2879544.6123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 92439.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644226.6778 EKtot = 487967.7784 EPtot = -2132194.4562 BOND = 20493.6005 ANGLE = 54426.7924 DIHED = 76258.6128 1-4 NB = 25387.7398 1-4 EEL = 341199.6576 VDWAALS = 230507.7960 EELEC = -2880468.6552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 92440.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644228.2465 EKtot = 488346.0897 EPtot = -2132574.3362 BOND = 20425.5987 ANGLE = 54478.1933 DIHED = 76196.1935 1-4 NB = 25261.1563 1-4 EEL = 341171.8010 VDWAALS = 230301.8811 EELEC = -2880409.1601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 92441.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644229.8408 EKtot = 487814.6817 EPtot = -2132044.5224 BOND = 20176.6882 ANGLE = 54375.6077 DIHED = 76138.7662 1-4 NB = 25358.1263 1-4 EEL = 341272.2043 VDWAALS = 230992.1478 EELEC = -2880358.0630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 92442.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644224.0691 EKtot = 487924.5832 EPtot = -2132148.6523 BOND = 20592.3543 ANGLE = 54278.3093 DIHED = 76180.7320 1-4 NB = 25337.0273 1-4 EEL = 341139.4264 VDWAALS = 231168.1581 EELEC = -2880844.6598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 92443.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644223.5217 EKtot = 488291.4743 EPtot = -2132514.9959 BOND = 20616.8665 ANGLE = 54445.7622 DIHED = 76336.2957 1-4 NB = 25268.8067 1-4 EEL = 341148.5088 VDWAALS = 230664.0360 EELEC = -2880995.2718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 92444.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644221.3804 EKtot = 487405.9796 EPtot = -2131627.3600 BOND = 20491.9107 ANGLE = 54665.5770 DIHED = 76482.7688 1-4 NB = 25260.0180 1-4 EEL = 340955.7474 VDWAALS = 230711.9240 EELEC = -2880195.3059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 92445.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644223.7465 EKtot = 487851.9609 EPtot = -2132075.7074 BOND = 20509.9574 ANGLE = 54287.9726 DIHED = 76222.5973 1-4 NB = 25328.5347 1-4 EEL = 341444.6416 VDWAALS = 231330.0653 EELEC = -2881199.4762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 92446.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644224.3736 EKtot = 488040.1765 EPtot = -2132264.5501 BOND = 20444.9181 ANGLE = 54269.7660 DIHED = 76193.2431 1-4 NB = 25297.2809 1-4 EEL = 341435.8978 VDWAALS = 230313.1140 EELEC = -2880218.7700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 92447.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644225.2037 EKtot = 488211.0201 EPtot = -2132436.2238 BOND = 20563.2767 ANGLE = 54392.1179 DIHED = 76331.5623 1-4 NB = 25129.0970 1-4 EEL = 341275.3631 VDWAALS = 230006.7862 EELEC = -2880134.4270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 92448.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644229.7400 EKtot = 487441.0330 EPtot = -2131670.7730 BOND = 20207.9746 ANGLE = 54253.6955 DIHED = 76243.7993 1-4 NB = 25292.6050 1-4 EEL = 341363.4416 VDWAALS = 229763.1666 EELEC = -2878795.4557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 92449.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644232.7797 EKtot = 487942.5667 EPtot = -2132175.3465 BOND = 20361.7700 ANGLE = 54178.2147 DIHED = 76274.5779 1-4 NB = 25209.3556 1-4 EEL = 341068.3934 VDWAALS = 230928.1101 EELEC = -2880195.7682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 92450.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644226.3761 EKtot = 488010.6977 EPtot = -2132237.0738 BOND = 20101.5024 ANGLE = 54452.2613 DIHED = 76199.8942 1-4 NB = 25436.6277 1-4 EEL = 341300.3315 VDWAALS = 230579.6781 EELEC = -2880307.3690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 92451.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644223.9758 EKtot = 488123.2904 EPtot = -2132347.2662 BOND = 20535.3918 ANGLE = 54326.8982 DIHED = 76182.9275 1-4 NB = 25358.8576 1-4 EEL = 341150.8683 VDWAALS = 231233.6564 EELEC = -2881135.8660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 92452.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644220.3881 EKtot = 487636.8033 EPtot = -2131857.1914 BOND = 20668.8124 ANGLE = 54287.5467 DIHED = 76200.0365 1-4 NB = 25264.8743 1-4 EEL = 341248.9375 VDWAALS = 230218.5493 EELEC = -2879745.9480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 92453.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644214.5487 EKtot = 487548.6723 EPtot = -2131763.2211 BOND = 20532.7263 ANGLE = 54478.8585 DIHED = 76268.8358 1-4 NB = 25278.0951 1-4 EEL = 340902.5896 VDWAALS = 232192.8519 EELEC = -2881417.1783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 92454.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644223.1348 EKtot = 487798.2542 EPtot = -2132021.3891 BOND = 20516.2818 ANGLE = 53854.9056 DIHED = 76215.5896 1-4 NB = 25314.6716 1-4 EEL = 341281.4786 VDWAALS = 230135.3985 EELEC = -2879339.7147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 92455.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644225.3216 EKtot = 487111.6965 EPtot = -2131337.0181 BOND = 20440.3858 ANGLE = 54225.0956 DIHED = 76370.4749 1-4 NB = 25287.3895 1-4 EEL = 341571.4886 VDWAALS = 231001.8852 EELEC = -2880233.7378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 92456.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644226.1784 EKtot = 486958.3592 EPtot = -2131184.5376 BOND = 20457.0291 ANGLE = 54501.2850 DIHED = 76249.6501 1-4 NB = 25186.7945 1-4 EEL = 340920.9482 VDWAALS = 229971.4554 EELEC = -2878471.6999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 92457.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644223.1819 EKtot = 487911.3291 EPtot = -2132134.5109 BOND = 20475.6463 ANGLE = 54188.8730 DIHED = 76188.3471 1-4 NB = 25258.2689 1-4 EEL = 341280.9311 VDWAALS = 229966.2931 EELEC = -2879492.8704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 92458.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644229.1453 EKtot = 487732.4334 EPtot = -2131961.5787 BOND = 20528.9261 ANGLE = 54380.4771 DIHED = 76187.9084 1-4 NB = 25310.0201 1-4 EEL = 341083.5754 VDWAALS = 231521.6221 EELEC = -2880974.1079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 92459.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644228.6092 EKtot = 487866.5327 EPtot = -2132095.1419 BOND = 20525.7956 ANGLE = 54255.2863 DIHED = 76324.1856 1-4 NB = 25443.6243 1-4 EEL = 341631.9246 VDWAALS = 230584.8780 EELEC = -2880860.8363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 92460.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644228.3248 EKtot = 487460.2118 EPtot = -2131688.5366 BOND = 20382.8836 ANGLE = 54287.7953 DIHED = 76206.4719 1-4 NB = 25195.9931 1-4 EEL = 341450.1254 VDWAALS = 229562.3367 EELEC = -2878774.1425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 92461.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644221.9968 EKtot = 487569.8052 EPtot = -2131791.8020 BOND = 20351.8733 ANGLE = 54313.3835 DIHED = 76387.3860 1-4 NB = 25264.2864 1-4 EEL = 341194.7389 VDWAALS = 230871.2141 EELEC = -2880174.6842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 92462.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644220.2579 EKtot = 488083.6966 EPtot = -2132303.9545 BOND = 20592.5507 ANGLE = 54074.8454 DIHED = 76230.9431 1-4 NB = 25199.7275 1-4 EEL = 341414.5434 VDWAALS = 230585.6737 EELEC = -2880402.2383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 92463.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644221.1490 EKtot = 487762.2973 EPtot = -2131983.4463 BOND = 20550.2648 ANGLE = 54181.3535 DIHED = 76276.2210 1-4 NB = 25328.9749 1-4 EEL = 341309.3413 VDWAALS = 230725.7476 EELEC = -2880355.3495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 92464.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644226.8454 EKtot = 488141.1232 EPtot = -2132367.9686 BOND = 20245.8323 ANGLE = 53977.7435 DIHED = 76297.8657 1-4 NB = 25417.6656 1-4 EEL = 341597.7940 VDWAALS = 230080.1108 EELEC = -2879984.9804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 92465.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644225.2737 EKtot = 488102.5562 EPtot = -2132327.8300 BOND = 20338.8538 ANGLE = 54412.3172 DIHED = 76403.8576 1-4 NB = 25180.0740 1-4 EEL = 341697.4581 VDWAALS = 230538.8412 EELEC = -2880899.2318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 92466.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644229.7733 EKtot = 487613.7878 EPtot = -2131843.5611 BOND = 20441.4693 ANGLE = 53937.8818 DIHED = 76190.2378 1-4 NB = 25321.2598 1-4 EEL = 341275.2325 VDWAALS = 230740.9618 EELEC = -2879750.6041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 92467.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644226.5151 EKtot = 487129.4094 EPtot = -2131355.9245 BOND = 20304.1409 ANGLE = 54228.6390 DIHED = 76331.8476 1-4 NB = 25313.0571 1-4 EEL = 341452.1897 VDWAALS = 231218.3488 EELEC = -2880204.1477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 92468.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644224.8093 EKtot = 487944.3516 EPtot = -2132169.1609 BOND = 20353.7548 ANGLE = 54428.2745 DIHED = 76502.0307 1-4 NB = 25339.8563 1-4 EEL = 341340.4561 VDWAALS = 232104.7909 EELEC = -2882238.3241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 92469.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644229.9379 EKtot = 487903.8896 EPtot = -2132133.8275 BOND = 20362.7059 ANGLE = 54016.7848 DIHED = 76375.5600 1-4 NB = 25420.2754 1-4 EEL = 341470.1101 VDWAALS = 230651.0508 EELEC = -2880430.3145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 92470.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644222.5284 EKtot = 487253.9414 EPtot = -2131476.4698 BOND = 20682.4366 ANGLE = 54181.7925 DIHED = 76275.8904 1-4 NB = 25242.5251 1-4 EEL = 341291.8749 VDWAALS = 230759.2754 EELEC = -2879910.2648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 92471.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644226.4683 EKtot = 488129.2113 EPtot = -2132355.6796 BOND = 20462.1601 ANGLE = 54372.3210 DIHED = 76316.0271 1-4 NB = 25291.5589 1-4 EEL = 341468.5518 VDWAALS = 231167.2886 EELEC = -2881433.5871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 92472.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644221.7794 EKtot = 488014.5163 EPtot = -2132236.2957 BOND = 20449.7738 ANGLE = 54509.6565 DIHED = 76323.3079 1-4 NB = 25342.2591 1-4 EEL = 341186.5530 VDWAALS = 231073.9459 EELEC = -2881121.7918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 92473.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644222.6909 EKtot = 488346.2051 EPtot = -2132568.8960 BOND = 20574.8666 ANGLE = 54273.2284 DIHED = 76285.2554 1-4 NB = 25306.3161 1-4 EEL = 341339.4959 VDWAALS = 230987.2266 EELEC = -2881335.2850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 92474.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644230.1978 EKtot = 487699.1851 EPtot = -2131929.3829 BOND = 20580.5422 ANGLE = 54220.9531 DIHED = 76157.3764 1-4 NB = 25095.8685 1-4 EEL = 341336.4069 VDWAALS = 230849.7562 EELEC = -2880170.2862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 92475.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644217.0418 EKtot = 487680.1359 EPtot = -2131897.1776 BOND = 20406.6860 ANGLE = 54729.1677 DIHED = 76151.7489 1-4 NB = 25108.5634 1-4 EEL = 340942.8985 VDWAALS = 230996.9965 EELEC = -2880233.2386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 92476.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644221.8217 EKtot = 488014.5503 EPtot = -2132236.3721 BOND = 20516.2019 ANGLE = 54323.3953 DIHED = 76235.1443 1-4 NB = 25257.8544 1-4 EEL = 341418.1980 VDWAALS = 230336.0293 EELEC = -2880323.1953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 92477.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644216.3931 EKtot = 487986.4079 EPtot = -2132202.8009 BOND = 20459.8984 ANGLE = 54443.6137 DIHED = 76138.1115 1-4 NB = 25219.9444 1-4 EEL = 341330.4512 VDWAALS = 230079.6800 EELEC = -2879874.5003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 92478.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644225.0917 EKtot = 488423.4001 EPtot = -2132648.4918 BOND = 20330.7420 ANGLE = 53910.2300 DIHED = 76370.4229 1-4 NB = 25496.1549 1-4 EEL = 341396.4429 VDWAALS = 230508.4706 EELEC = -2880660.9549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 92479.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644225.2791 EKtot = 488107.0044 EPtot = -2132332.2835 BOND = 20587.7402 ANGLE = 54062.9643 DIHED = 76275.4266 1-4 NB = 25258.3837 1-4 EEL = 341357.2450 VDWAALS = 231294.9426 EELEC = -2881168.9860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 92480.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644226.6314 EKtot = 487847.0114 EPtot = -2132073.6427 BOND = 20561.9286 ANGLE = 54258.2838 DIHED = 76132.6039 1-4 NB = 25297.7448 1-4 EEL = 341506.7371 VDWAALS = 230916.8217 EELEC = -2880747.7627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 92481.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644224.5245 EKtot = 487934.9381 EPtot = -2132159.4625 BOND = 20428.0616 ANGLE = 54380.4875 DIHED = 76234.5377 1-4 NB = 25362.6608 1-4 EEL = 341346.6511 VDWAALS = 230398.6854 EELEC = -2880310.5466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 92482.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644222.3606 EKtot = 487898.8772 EPtot = -2132121.2378 BOND = 20561.2535 ANGLE = 54458.7884 DIHED = 76370.3719 1-4 NB = 25305.8123 1-4 EEL = 341165.8767 VDWAALS = 230716.0033 EELEC = -2880699.3439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 92483.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644222.7715 EKtot = 487918.5218 EPtot = -2132141.2933 BOND = 20476.7527 ANGLE = 54517.4992 DIHED = 76389.4624 1-4 NB = 25280.8343 1-4 EEL = 341170.0621 VDWAALS = 229310.0138 EELEC = -2879285.9177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 92484.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644222.4950 EKtot = 487446.4031 EPtot = -2131668.8981 BOND = 20511.5659 ANGLE = 54702.8495 DIHED = 76468.9063 1-4 NB = 25189.1363 1-4 EEL = 341177.1631 VDWAALS = 229930.7873 EELEC = -2879649.3066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 92485.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644225.7218 EKtot = 488216.8571 EPtot = -2132442.5789 BOND = 20351.3591 ANGLE = 54191.9589 DIHED = 76222.2939 1-4 NB = 25279.9801 1-4 EEL = 341185.0858 VDWAALS = 229696.3695 EELEC = -2879369.6262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4268E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 92486.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644224.0320 EKtot = 487555.2829 EPtot = -2131779.3149 BOND = 20415.4814 ANGLE = 54336.2701 DIHED = 76300.0392 1-4 NB = 25230.5729 1-4 EEL = 341395.2797 VDWAALS = 230603.6398 EELEC = -2880060.5980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 92487.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644232.5505 EKtot = 487802.1201 EPtot = -2132034.6706 BOND = 20550.8746 ANGLE = 54258.6606 DIHED = 76221.1093 1-4 NB = 25181.7255 1-4 EEL = 341275.3524 VDWAALS = 230546.5795 EELEC = -2880068.9724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 92488.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644226.1685 EKtot = 487738.9423 EPtot = -2131965.1108 BOND = 20211.9337 ANGLE = 54513.5280 DIHED = 76351.8716 1-4 NB = 25347.3276 1-4 EEL = 341349.3724 VDWAALS = 230224.6811 EELEC = -2879963.8251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 92489.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644229.6939 EKtot = 488007.5560 EPtot = -2132237.2499 BOND = 20413.3644 ANGLE = 54276.5020 DIHED = 76254.7709 1-4 NB = 25235.9683 1-4 EEL = 341187.8199 VDWAALS = 230228.8580 EELEC = -2879834.5333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 92490.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644229.4441 EKtot = 488332.3373 EPtot = -2132561.7814 BOND = 20378.9386 ANGLE = 54268.4436 DIHED = 76335.2275 1-4 NB = 25203.8397 1-4 EEL = 341269.9335 VDWAALS = 230689.9890 EELEC = -2880708.1533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 92491.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644226.7209 EKtot = 487649.6822 EPtot = -2131876.4031 BOND = 20500.8010 ANGLE = 54285.4813 DIHED = 76192.1666 1-4 NB = 25365.2900 1-4 EEL = 341440.7930 VDWAALS = 229986.8727 EELEC = -2879647.8077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 92492.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644223.8474 EKtot = 487488.6231 EPtot = -2131712.4705 BOND = 20468.4707 ANGLE = 53985.3446 DIHED = 76306.2493 1-4 NB = 25299.1878 1-4 EEL = 341373.3828 VDWAALS = 229554.6083 EELEC = -2878699.7140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 92493.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644220.4470 EKtot = 487793.5621 EPtot = -2132014.0091 BOND = 20374.3711 ANGLE = 54145.3075 DIHED = 76157.9508 1-4 NB = 25160.3416 1-4 EEL = 341417.0946 VDWAALS = 230927.8270 EELEC = -2880196.9016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 92494.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644218.6210 EKtot = 487802.9898 EPtot = -2132021.6109 BOND = 20574.9394 ANGLE = 54247.5828 DIHED = 76219.1843 1-4 NB = 25220.9701 1-4 EEL = 341405.2010 VDWAALS = 231605.7722 EELEC = -2881295.2607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 92495.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644218.0109 EKtot = 487910.5560 EPtot = -2132128.5669 BOND = 20519.2899 ANGLE = 54053.2353 DIHED = 76254.8146 1-4 NB = 25239.3057 1-4 EEL = 341226.4853 VDWAALS = 230928.6509 EELEC = -2880350.3486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 92496.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644223.8317 EKtot = 488288.5766 EPtot = -2132512.4083 BOND = 20372.7234 ANGLE = 54216.6072 DIHED = 76309.3825 1-4 NB = 25255.3182 1-4 EEL = 341275.1782 VDWAALS = 230664.2979 EELEC = -2880605.9158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 92497.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644223.6780 EKtot = 487684.9004 EPtot = -2131908.5784 BOND = 20349.5071 ANGLE = 54181.6633 DIHED = 76319.6043 1-4 NB = 25345.7925 1-4 EEL = 341158.4484 VDWAALS = 230380.2930 EELEC = -2879643.8870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 92498.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644222.5486 EKtot = 487898.1847 EPtot = -2132120.7333 BOND = 20473.7359 ANGLE = 54341.7063 DIHED = 76282.7673 1-4 NB = 25353.4229 1-4 EEL = 341229.1102 VDWAALS = 231279.6442 EELEC = -2881081.1200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 92499.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644226.0702 EKtot = 488356.3642 EPtot = -2132582.4345 BOND = 20423.8698 ANGLE = 54162.5348 DIHED = 76317.8482 1-4 NB = 25254.9813 1-4 EEL = 341365.6620 VDWAALS = 230899.1121 EELEC = -2881006.4427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 92500.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644225.1147 EKtot = 488408.8250 EPtot = -2132633.9397 BOND = 20549.0409 ANGLE = 54508.7224 DIHED = 76088.1235 1-4 NB = 25144.7778 1-4 EEL = 341334.2785 VDWAALS = 231105.7255 EELEC = -2881364.6084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 92501.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644223.2262 EKtot = 487105.9180 EPtot = -2131329.1443 BOND = 20391.9671 ANGLE = 54379.5400 DIHED = 76190.7457 1-4 NB = 25270.7209 1-4 EEL = 341073.7262 VDWAALS = 230077.7095 EELEC = -2878713.5537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 92502.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644225.9481 EKtot = 487725.9538 EPtot = -2131951.9019 BOND = 20419.0728 ANGLE = 54129.4258 DIHED = 76170.6435 1-4 NB = 25230.0692 1-4 EEL = 341310.4993 VDWAALS = 229684.4577 EELEC = -2878896.0702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 92503.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644225.1058 EKtot = 487872.2909 EPtot = -2132097.3967 BOND = 20516.2983 ANGLE = 54408.5049 DIHED = 76142.5530 1-4 NB = 25190.2250 1-4 EEL = 341165.7677 VDWAALS = 229664.2188 EELEC = -2879184.9644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 92504.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644224.9776 EKtot = 488210.4626 EPtot = -2132435.4402 BOND = 20443.0552 ANGLE = 54076.9266 DIHED = 75965.8942 1-4 NB = 25340.9596 1-4 EEL = 341442.4998 VDWAALS = 229912.0411 EELEC = -2879616.8167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 92505.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644225.6542 EKtot = 488420.2613 EPtot = -2132645.9155 BOND = 20334.2816 ANGLE = 54163.8313 DIHED = 76313.7423 1-4 NB = 25230.9490 1-4 EEL = 341228.4851 VDWAALS = 230694.1706 EELEC = -2880611.3755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 92506.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644223.3122 EKtot = 488455.1088 EPtot = -2132678.4210 BOND = 20502.3116 ANGLE = 54345.0575 DIHED = 76247.6267 1-4 NB = 25178.5113 1-4 EEL = 341245.5535 VDWAALS = 230107.1053 EELEC = -2880304.5869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 92507.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644224.1357 EKtot = 488088.5497 EPtot = -2132312.6853 BOND = 20641.0484 ANGLE = 54151.5346 DIHED = 76174.7910 1-4 NB = 25272.9343 1-4 EEL = 341341.1011 VDWAALS = 230276.2078 EELEC = -2880170.3025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 92508.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644219.1757 EKtot = 487379.9075 EPtot = -2131599.0832 BOND = 20486.0114 ANGLE = 54705.3885 DIHED = 76061.7868 1-4 NB = 25311.4464 1-4 EEL = 341128.3475 VDWAALS = 230770.9824 EELEC = -2880063.0462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 92509.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644221.5892 EKtot = 488295.0344 EPtot = -2132516.6236 BOND = 20313.3930 ANGLE = 54369.6245 DIHED = 76305.1862 1-4 NB = 25301.9898 1-4 EEL = 341091.5303 VDWAALS = 230883.1272 EELEC = -2880781.4747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 92510.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644217.7072 EKtot = 488223.6644 EPtot = -2132441.3716 BOND = 20313.1341 ANGLE = 54609.5918 DIHED = 76158.9355 1-4 NB = 25412.9193 1-4 EEL = 341372.2514 VDWAALS = 229273.8440 EELEC = -2879582.0477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 92511.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644222.0341 EKtot = 488045.6527 EPtot = -2132267.6868 BOND = 20288.0059 ANGLE = 54494.3639 DIHED = 76445.9580 1-4 NB = 25247.5464 1-4 EEL = 341037.6340 VDWAALS = 230128.4697 EELEC = -2879909.6646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 92512.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644225.3403 EKtot = 487824.1344 EPtot = -2132049.4747 BOND = 20340.1758 ANGLE = 54396.6150 DIHED = 75954.8720 1-4 NB = 25393.5607 1-4 EEL = 341673.2616 VDWAALS = 230719.2052 EELEC = -2880527.1651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 92513.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644230.3645 EKtot = 488319.5097 EPtot = -2132549.8742 BOND = 20490.3810 ANGLE = 53944.4641 DIHED = 76312.3275 1-4 NB = 25286.5464 1-4 EEL = 341176.9829 VDWAALS = 230409.7572 EELEC = -2880170.3334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 92514.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644225.3370 EKtot = 487491.6786 EPtot = -2131717.0156 BOND = 20373.2703 ANGLE = 54222.5456 DIHED = 76320.1936 1-4 NB = 25450.0579 1-4 EEL = 341639.8551 VDWAALS = 229137.5402 EELEC = -2878860.4784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 92515.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644223.4994 EKtot = 488218.7565 EPtot = -2132442.2559 BOND = 20380.7435 ANGLE = 54357.9394 DIHED = 76116.8905 1-4 NB = 25317.1065 1-4 EEL = 341403.7070 VDWAALS = 230334.0877 EELEC = -2880352.7305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 92516.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644221.7263 EKtot = 488328.0158 EPtot = -2132549.7421 BOND = 20540.5060 ANGLE = 54189.9599 DIHED = 76369.9961 1-4 NB = 25216.4300 1-4 EEL = 341156.1791 VDWAALS = 230956.7694 EELEC = -2880979.5825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 92517.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644217.5091 EKtot = 487757.9308 EPtot = -2131975.4399 BOND = 20391.3522 ANGLE = 54346.8865 DIHED = 76273.3324 1-4 NB = 25167.3021 1-4 EEL = 341428.0283 VDWAALS = 230564.1005 EELEC = -2880146.4420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 92518.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644214.7655 EKtot = 487041.1299 EPtot = -2131255.8954 BOND = 20314.1908 ANGLE = 54469.7923 DIHED = 76129.4001 1-4 NB = 25307.4482 1-4 EEL = 341386.0294 VDWAALS = 231049.6167 EELEC = -2879912.3729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 92519.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644228.2264 EKtot = 487912.0130 EPtot = -2132140.2394 BOND = 20492.9265 ANGLE = 54196.2360 DIHED = 76176.0947 1-4 NB = 25280.5349 1-4 EEL = 341206.7081 VDWAALS = 229386.3870 EELEC = -2878879.1266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 92520.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644222.5571 EKtot = 487622.7551 EPtot = -2131845.3122 BOND = 20335.7658 ANGLE = 54647.2676 DIHED = 76247.2619 1-4 NB = 25185.7772 1-4 EEL = 341090.6411 VDWAALS = 229982.0599 EELEC = -2879334.0857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 92521.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644221.6591 EKtot = 487618.4235 EPtot = -2131840.0826 BOND = 20475.2898 ANGLE = 54450.9840 DIHED = 76340.4324 1-4 NB = 25412.0539 1-4 EEL = 341698.4890 VDWAALS = 230756.3443 EELEC = -2880973.6760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 92522.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644227.2105 EKtot = 488307.1622 EPtot = -2132534.3727 BOND = 20458.1051 ANGLE = 54144.8392 DIHED = 76357.8418 1-4 NB = 25336.2901 1-4 EEL = 341521.7200 VDWAALS = 232007.9538 EELEC = -2882361.1227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 92523.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644228.6072 EKtot = 488501.6848 EPtot = -2132730.2920 BOND = 20500.7835 ANGLE = 54538.5395 DIHED = 76259.0903 1-4 NB = 25164.4354 1-4 EEL = 341263.9002 VDWAALS = 230909.6367 EELEC = -2881366.6777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 92524.000 TEMP(K) = 318.35 PRESS = 0.0 Etot = -1644222.5653 EKtot = 486985.7257 EPtot = -2131208.2910 BOND = 20556.9858 ANGLE = 54507.2271 DIHED = 76383.2597 1-4 NB = 25257.2512 1-4 EEL = 341409.3249 VDWAALS = 230212.0918 EELEC = -2879534.4316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 92525.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644231.3869 EKtot = 488177.4572 EPtot = -2132408.8441 BOND = 20344.3238 ANGLE = 54101.5943 DIHED = 76294.6107 1-4 NB = 25380.5378 1-4 EEL = 341464.9646 VDWAALS = 231203.2454 EELEC = -2881198.1207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 92526.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644225.2891 EKtot = 488157.0995 EPtot = -2132382.3886 BOND = 20322.9542 ANGLE = 54326.7548 DIHED = 76344.2813 1-4 NB = 25332.0870 1-4 EEL = 341508.1209 VDWAALS = 230487.7144 EELEC = -2880704.3012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 92527.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644219.4519 EKtot = 487185.3909 EPtot = -2131404.8428 BOND = 20256.7672 ANGLE = 54482.2073 DIHED = 76294.8058 1-4 NB = 25211.2318 1-4 EEL = 341467.8704 VDWAALS = 231422.0900 EELEC = -2880539.8154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 92528.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644226.1833 EKtot = 487129.7185 EPtot = -2131355.9018 BOND = 20494.6792 ANGLE = 54168.0875 DIHED = 76291.4373 1-4 NB = 25260.5029 1-4 EEL = 341481.5468 VDWAALS = 230256.7779 EELEC = -2879308.9334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 92529.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644226.2365 EKtot = 487784.4941 EPtot = -2132010.7306 BOND = 20344.3252 ANGLE = 54351.2573 DIHED = 76244.0607 1-4 NB = 25342.1633 1-4 EEL = 341308.1748 VDWAALS = 230637.2420 EELEC = -2880237.9539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 92530.000 TEMP(K) = 319.43 PRESS = 0.0 Etot = -1644224.5910 EKtot = 488639.0886 EPtot = -2132863.6795 BOND = 20432.1007 ANGLE = 54401.9122 DIHED = 76274.9903 1-4 NB = 25362.7858 1-4 EEL = 341604.2892 VDWAALS = 230754.8012 EELEC = -2881694.5589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 92531.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644230.2489 EKtot = 488566.7427 EPtot = -2132796.9916 BOND = 20363.9154 ANGLE = 54451.6072 DIHED = 76174.9165 1-4 NB = 25222.0319 1-4 EEL = 341383.5857 VDWAALS = 229235.8481 EELEC = -2879628.8964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 92532.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644223.4247 EKtot = 487645.9801 EPtot = -2131869.4048 BOND = 20695.3070 ANGLE = 54604.9768 DIHED = 76331.2293 1-4 NB = 25197.8812 1-4 EEL = 341280.6731 VDWAALS = 229848.9454 EELEC = -2879828.4176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 92533.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644220.1205 EKtot = 487728.1402 EPtot = -2131948.2607 BOND = 20827.0717 ANGLE = 54379.0765 DIHED = 76372.2337 1-4 NB = 25219.7435 1-4 EEL = 341109.8239 VDWAALS = 232866.3226 EELEC = -2882722.5326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 92534.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644224.0030 EKtot = 488485.4277 EPtot = -2132709.4308 BOND = 20358.1145 ANGLE = 54634.5041 DIHED = 76329.9164 1-4 NB = 25297.3242 1-4 EEL = 341397.2549 VDWAALS = 231236.1746 EELEC = -2881962.7195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 92535.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644225.2713 EKtot = 488068.2466 EPtot = -2132293.5180 BOND = 20507.9317 ANGLE = 54609.9802 DIHED = 76117.2229 1-4 NB = 25211.3834 1-4 EEL = 341403.5373 VDWAALS = 231788.6321 EELEC = -2881932.2055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 92536.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644219.4356 EKtot = 487306.1303 EPtot = -2131525.5659 BOND = 20611.9289 ANGLE = 54389.1788 DIHED = 76297.7544 1-4 NB = 25309.4447 1-4 EEL = 341444.6685 VDWAALS = 230627.7145 EELEC = -2880206.2557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 92537.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644222.3363 EKtot = 488149.9075 EPtot = -2132372.2438 BOND = 20449.9031 ANGLE = 54328.0970 DIHED = 76362.1999 1-4 NB = 25317.5067 1-4 EEL = 341367.2259 VDWAALS = 231054.9780 EELEC = -2881252.1544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 92538.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644226.7810 EKtot = 487913.2204 EPtot = -2132140.0014 BOND = 20502.2040 ANGLE = 54411.7713 DIHED = 76394.1384 1-4 NB = 25256.2959 1-4 EEL = 341315.9519 VDWAALS = 229544.1812 EELEC = -2879564.5440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 92539.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644228.7001 EKtot = 487881.5214 EPtot = -2132110.2215 BOND = 20384.5274 ANGLE = 54634.8711 DIHED = 76064.2418 1-4 NB = 25305.3174 1-4 EEL = 341560.9362 VDWAALS = 229608.9889 EELEC = -2879669.1043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 92540.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644228.7967 EKtot = 487832.7672 EPtot = -2132061.5640 BOND = 20383.9741 ANGLE = 54418.6007 DIHED = 76304.9705 1-4 NB = 25317.2456 1-4 EEL = 341581.8885 VDWAALS = 231134.9225 EELEC = -2881203.1659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 92541.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644229.2759 EKtot = 488178.2602 EPtot = -2132407.5361 BOND = 20430.7744 ANGLE = 54208.6439 DIHED = 76321.0291 1-4 NB = 25297.2359 1-4 EEL = 341283.5680 VDWAALS = 230607.8249 EELEC = -2880556.6123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 92542.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644219.6268 EKtot = 487324.1620 EPtot = -2131543.7887 BOND = 20489.2598 ANGLE = 54214.8274 DIHED = 76350.9381 1-4 NB = 25341.4857 1-4 EEL = 341435.0640 VDWAALS = 229758.7501 EELEC = -2879134.1137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 92543.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644222.3344 EKtot = 488232.0802 EPtot = -2132454.4146 BOND = 20567.2133 ANGLE = 54405.1264 DIHED = 76203.4588 1-4 NB = 25293.4584 1-4 EEL = 341279.3341 VDWAALS = 231588.9137 EELEC = -2881791.9193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 92544.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644219.1963 EKtot = 487899.0160 EPtot = -2132118.2123 BOND = 20489.9144 ANGLE = 54321.6251 DIHED = 76191.1410 1-4 NB = 25285.8825 1-4 EEL = 341538.3300 VDWAALS = 230489.1997 EELEC = -2880434.3050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 92545.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644221.4695 EKtot = 487577.9023 EPtot = -2131799.3718 BOND = 20489.1517 ANGLE = 54394.7320 DIHED = 76124.3899 1-4 NB = 25232.5698 1-4 EEL = 341257.7439 VDWAALS = 229429.5430 EELEC = -2878727.5020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 92546.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644225.8486 EKtot = 488079.1993 EPtot = -2132305.0478 BOND = 20710.1739 ANGLE = 54046.1047 DIHED = 76340.6931 1-4 NB = 25154.2042 1-4 EEL = 341384.0465 VDWAALS = 229948.4870 EELEC = -2879888.7572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 92547.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644227.2846 EKtot = 488052.9239 EPtot = -2132280.2086 BOND = 20351.6057 ANGLE = 54305.5682 DIHED = 76192.3363 1-4 NB = 25232.3186 1-4 EEL = 341411.4406 VDWAALS = 230235.5172 EELEC = -2880008.9951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 92548.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644225.4322 EKtot = 487622.2385 EPtot = -2131847.6707 BOND = 20402.6116 ANGLE = 54530.3260 DIHED = 76299.7332 1-4 NB = 25169.4660 1-4 EEL = 341334.5753 VDWAALS = 230430.0523 EELEC = -2880014.4352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 92549.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644229.3148 EKtot = 487470.7713 EPtot = -2131700.0861 BOND = 20421.1920 ANGLE = 54468.9814 DIHED = 76291.6130 1-4 NB = 25392.6633 1-4 EEL = 341476.6988 VDWAALS = 230969.8761 EELEC = -2880721.1108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 92550.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644228.8198 EKtot = 487186.0337 EPtot = -2131414.8535 BOND = 20718.7287 ANGLE = 54156.2501 DIHED = 76410.4600 1-4 NB = 25314.8947 1-4 EEL = 341612.0840 VDWAALS = 230422.0460 EELEC = -2880049.3170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 92551.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644226.1595 EKtot = 487663.3503 EPtot = -2131889.5098 BOND = 20346.6043 ANGLE = 54378.9600 DIHED = 76232.5140 1-4 NB = 25304.3735 1-4 EEL = 341510.4514 VDWAALS = 229856.9630 EELEC = -2879519.3760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 92552.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644222.7186 EKtot = 488215.4328 EPtot = -2132438.1514 BOND = 20339.4758 ANGLE = 54559.0400 DIHED = 76192.9625 1-4 NB = 25346.2933 1-4 EEL = 341348.8247 VDWAALS = 231590.7039 EELEC = -2881815.4515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 92553.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644227.4901 EKtot = 488221.6403 EPtot = -2132449.1303 BOND = 20671.7310 ANGLE = 54452.8626 DIHED = 76272.2102 1-4 NB = 25164.8209 1-4 EEL = 341109.1096 VDWAALS = 232099.4728 EELEC = -2882219.3376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 92554.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644224.2043 EKtot = 487867.3515 EPtot = -2132091.5559 BOND = 20445.5593 ANGLE = 54460.6123 DIHED = 76329.2891 1-4 NB = 25359.8645 1-4 EEL = 341461.5734 VDWAALS = 231126.0160 EELEC = -2881274.4704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 92555.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644223.7512 EKtot = 488444.5216 EPtot = -2132668.2728 BOND = 20392.1619 ANGLE = 54457.3501 DIHED = 76099.8440 1-4 NB = 25275.1348 1-4 EEL = 341481.8310 VDWAALS = 229390.8078 EELEC = -2879765.4023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 92556.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644223.1753 EKtot = 487924.8512 EPtot = -2132148.0265 BOND = 20702.7307 ANGLE = 54416.8191 DIHED = 76156.8114 1-4 NB = 25300.0615 1-4 EEL = 341499.8666 VDWAALS = 230830.5399 EELEC = -2881054.8557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 92557.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644229.4651 EKtot = 487681.7066 EPtot = -2131911.1717 BOND = 20562.7060 ANGLE = 54355.0386 DIHED = 76274.2136 1-4 NB = 25201.0400 1-4 EEL = 341232.5346 VDWAALS = 230979.1688 EELEC = -2880515.8733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 92558.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644221.9306 EKtot = 487333.3288 EPtot = -2131555.2595 BOND = 20457.0379 ANGLE = 54498.0709 DIHED = 76108.8624 1-4 NB = 25413.2464 1-4 EEL = 341366.1010 VDWAALS = 230361.5200 EELEC = -2879760.0980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 92559.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644222.7444 EKtot = 487923.2875 EPtot = -2132146.0319 BOND = 20691.1066 ANGLE = 54222.6826 DIHED = 76260.8330 1-4 NB = 25172.3415 1-4 EEL = 341247.7012 VDWAALS = 231609.2654 EELEC = -2881349.9624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 92560.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644222.3821 EKtot = 487616.1888 EPtot = -2131838.5709 BOND = 20462.9162 ANGLE = 54313.0552 DIHED = 76312.7822 1-4 NB = 25309.8825 1-4 EEL = 341497.7009 VDWAALS = 230835.4173 EELEC = -2880570.3252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 92561.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644220.0109 EKtot = 487665.0343 EPtot = -2131885.0452 BOND = 20482.2652 ANGLE = 54598.7361 DIHED = 76100.9904 1-4 NB = 25291.7296 1-4 EEL = 341360.4918 VDWAALS = 230336.6723 EELEC = -2880055.9306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 92562.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644223.4267 EKtot = 488018.6118 EPtot = -2132242.0385 BOND = 20372.0024 ANGLE = 54327.3647 DIHED = 76113.3599 1-4 NB = 25340.8964 1-4 EEL = 341291.5316 VDWAALS = 230313.7434 EELEC = -2880000.9369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 92563.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644220.8544 EKtot = 487976.8282 EPtot = -2132197.6826 BOND = 20484.2299 ANGLE = 54203.8703 DIHED = 76173.9060 1-4 NB = 25245.5822 1-4 EEL = 341489.5381 VDWAALS = 231030.5947 EELEC = -2880825.4038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 92564.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644227.3375 EKtot = 488162.3058 EPtot = -2132389.6433 BOND = 20416.6709 ANGLE = 54040.9958 DIHED = 76120.8470 1-4 NB = 25342.9361 1-4 EEL = 341494.1989 VDWAALS = 230936.0200 EELEC = -2880741.3119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 92565.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644224.0584 EKtot = 488026.7562 EPtot = -2132250.8146 BOND = 20573.4118 ANGLE = 54086.3850 DIHED = 76207.1256 1-4 NB = 25329.6314 1-4 EEL = 341254.4176 VDWAALS = 230886.4230 EELEC = -2880588.2090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 92566.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644225.5015 EKtot = 487597.4397 EPtot = -2131822.9412 BOND = 20407.8388 ANGLE = 54321.9449 DIHED = 76280.5275 1-4 NB = 25384.8122 1-4 EEL = 341447.7971 VDWAALS = 230653.9367 EELEC = -2880319.7985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 92567.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644229.3427 EKtot = 487602.0330 EPtot = -2131831.3757 BOND = 20468.2508 ANGLE = 54264.9433 DIHED = 76234.2055 1-4 NB = 25289.5131 1-4 EEL = 341318.8766 VDWAALS = 230247.9090 EELEC = -2879655.0741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 92568.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644226.9577 EKtot = 487717.1802 EPtot = -2131944.1379 BOND = 20444.1589 ANGLE = 54064.6171 DIHED = 76141.6955 1-4 NB = 25269.4342 1-4 EEL = 341635.0370 VDWAALS = 230605.1399 EELEC = -2880104.2207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 92569.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644218.5522 EKtot = 487602.9726 EPtot = -2131821.5248 BOND = 20370.2432 ANGLE = 54340.4276 DIHED = 76210.0260 1-4 NB = 25340.1240 1-4 EEL = 341521.4156 VDWAALS = 232356.0068 EELEC = -2881959.7681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 92570.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644218.0170 EKtot = 487834.2539 EPtot = -2132052.2709 BOND = 20649.5835 ANGLE = 54252.1797 DIHED = 76108.9645 1-4 NB = 25187.8920 1-4 EEL = 341236.9594 VDWAALS = 230882.4244 EELEC = -2880370.2744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 92571.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644222.8062 EKtot = 487679.8786 EPtot = -2131902.6847 BOND = 20198.7572 ANGLE = 54244.5687 DIHED = 76331.4133 1-4 NB = 25334.6092 1-4 EEL = 341601.6697 VDWAALS = 230065.2583 EELEC = -2879678.9611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 92572.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644222.4119 EKtot = 487813.5096 EPtot = -2132035.9214 BOND = 20378.5333 ANGLE = 54128.7725 DIHED = 76244.0178 1-4 NB = 25360.3007 1-4 EEL = 341450.6648 VDWAALS = 230564.5846 EELEC = -2880162.7952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 92573.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644223.8556 EKtot = 488233.8473 EPtot = -2132457.7029 BOND = 20530.0781 ANGLE = 54080.6989 DIHED = 76208.8773 1-4 NB = 25172.1639 1-4 EEL = 341409.9428 VDWAALS = 230380.5581 EELEC = -2880240.0220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 92574.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644222.2672 EKtot = 487690.6570 EPtot = -2131912.9242 BOND = 20224.7493 ANGLE = 54162.6494 DIHED = 76280.5483 1-4 NB = 25122.3363 1-4 EEL = 341433.0650 VDWAALS = 230358.5985 EELEC = -2879494.8710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 92575.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644217.7878 EKtot = 487767.7453 EPtot = -2131985.5331 BOND = 20605.5569 ANGLE = 53997.6865 DIHED = 76220.8406 1-4 NB = 25264.7082 1-4 EEL = 341437.4253 VDWAALS = 232007.1969 EELEC = -2881518.9475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 92576.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644226.7770 EKtot = 488071.8680 EPtot = -2132298.6450 BOND = 20187.5057 ANGLE = 54241.8095 DIHED = 76230.0381 1-4 NB = 25351.7450 1-4 EEL = 341492.4609 VDWAALS = 230890.8416 EELEC = -2880693.0457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 92577.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644226.2430 EKtot = 488499.7057 EPtot = -2132725.9487 BOND = 20329.0419 ANGLE = 54041.5036 DIHED = 76295.5180 1-4 NB = 25348.4675 1-4 EEL = 341346.7045 VDWAALS = 230312.1296 EELEC = -2880399.3138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 92578.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644220.0788 EKtot = 487712.5938 EPtot = -2131932.6726 BOND = 20553.1126 ANGLE = 54089.9868 DIHED = 76263.4575 1-4 NB = 25113.9110 1-4 EEL = 341117.4930 VDWAALS = 229951.2872 EELEC = -2879021.9208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 92579.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644225.0400 EKtot = 487865.0815 EPtot = -2132090.1215 BOND = 20448.8594 ANGLE = 54149.2958 DIHED = 76378.3047 1-4 NB = 25243.7972 1-4 EEL = 341135.6413 VDWAALS = 229764.9966 EELEC = -2879211.0166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 92580.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644221.8140 EKtot = 487087.1018 EPtot = -2131308.9158 BOND = 20332.7341 ANGLE = 54445.8226 DIHED = 76316.4529 1-4 NB = 25292.3543 1-4 EEL = 341208.1833 VDWAALS = 230092.8236 EELEC = -2878997.2866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 92581.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644230.5632 EKtot = 488298.2139 EPtot = -2132528.7771 BOND = 20470.1894 ANGLE = 54429.5075 DIHED = 76107.0088 1-4 NB = 25298.4114 1-4 EEL = 341245.2069 VDWAALS = 229517.5789 EELEC = -2879596.6800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 92582.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644229.1947 EKtot = 488005.3168 EPtot = -2132234.5115 BOND = 20479.4402 ANGLE = 54420.1261 DIHED = 76225.7489 1-4 NB = 25384.9406 1-4 EEL = 341398.2525 VDWAALS = 231121.8251 EELEC = -2881264.8450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 92583.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644221.5031 EKtot = 487325.9665 EPtot = -2131547.4696 BOND = 20521.9121 ANGLE = 54452.4332 DIHED = 76088.0679 1-4 NB = 25318.5058 1-4 EEL = 341385.6202 VDWAALS = 230753.3981 EELEC = -2880067.4069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 92584.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644224.9678 EKtot = 488658.6506 EPtot = -2132883.6184 BOND = 20434.7676 ANGLE = 54355.5770 DIHED = 76170.1927 1-4 NB = 25065.3567 1-4 EEL = 341006.9000 VDWAALS = 230595.8867 EELEC = -2880512.2990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 92585.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644218.7832 EKtot = 487717.0188 EPtot = -2131935.8020 BOND = 20690.9783 ANGLE = 54411.4709 DIHED = 76155.6299 1-4 NB = 25297.2694 1-4 EEL = 341333.3982 VDWAALS = 231434.1689 EELEC = -2881258.7175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 92586.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644223.3296 EKtot = 488099.6871 EPtot = -2132323.0167 BOND = 20585.7177 ANGLE = 54212.7610 DIHED = 76339.1048 1-4 NB = 25251.1291 1-4 EEL = 341274.7788 VDWAALS = 231134.8315 EELEC = -2881121.3395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 92587.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644223.7556 EKtot = 488540.1085 EPtot = -2132763.8641 BOND = 20270.4134 ANGLE = 54374.6542 DIHED = 76365.7361 1-4 NB = 25237.9895 1-4 EEL = 341180.3305 VDWAALS = 231098.8263 EELEC = -2881291.8141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 92588.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644225.9926 EKtot = 488503.7884 EPtot = -2132729.7810 BOND = 20448.6129 ANGLE = 54750.7438 DIHED = 76182.9945 1-4 NB = 25224.8402 1-4 EEL = 341086.9949 VDWAALS = 229488.1488 EELEC = -2879912.1162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 92589.000 TEMP(K) = 319.47 PRESS = 0.0 Etot = -1644228.2975 EKtot = 488695.3788 EPtot = -2132923.6763 BOND = 20401.7562 ANGLE = 54342.2318 DIHED = 76120.8203 1-4 NB = 25321.0817 1-4 EEL = 341388.7898 VDWAALS = 231196.3731 EELEC = -2881694.7292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 92590.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644226.8752 EKtot = 488168.5588 EPtot = -2132395.4340 BOND = 20523.7034 ANGLE = 54539.8688 DIHED = 76207.3672 1-4 NB = 25278.6196 1-4 EEL = 341134.9070 VDWAALS = 230152.4724 EELEC = -2880232.3723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 92591.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644229.1842 EKtot = 488285.8261 EPtot = -2132515.0103 BOND = 20428.4635 ANGLE = 54443.3941 DIHED = 76222.3248 1-4 NB = 25210.2671 1-4 EEL = 341459.2705 VDWAALS = 230930.9485 EELEC = -2881209.6787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 92592.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644222.4930 EKtot = 487424.3612 EPtot = -2131646.8542 BOND = 20341.7468 ANGLE = 54267.0246 DIHED = 76094.1527 1-4 NB = 25381.3852 1-4 EEL = 341425.3753 VDWAALS = 229804.9562 EELEC = -2878961.4951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 92593.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644222.3381 EKtot = 487443.4909 EPtot = -2131665.8290 BOND = 20610.5443 ANGLE = 54306.7014 DIHED = 76268.2154 1-4 NB = 25294.1013 1-4 EEL = 341446.6363 VDWAALS = 229828.3060 EELEC = -2879420.3337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 92594.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644222.0258 EKtot = 487861.4866 EPtot = -2132083.5124 BOND = 20565.9201 ANGLE = 54192.8093 DIHED = 76135.0962 1-4 NB = 25297.9999 1-4 EEL = 341433.3870 VDWAALS = 228809.5995 EELEC = -2878518.3244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 92595.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644219.1897 EKtot = 487835.6085 EPtot = -2132054.7981 BOND = 20626.8370 ANGLE = 54446.6311 DIHED = 76389.8625 1-4 NB = 25243.2301 1-4 EEL = 341052.0637 VDWAALS = 229188.7405 EELEC = -2879002.1630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 92596.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644223.9157 EKtot = 488158.5184 EPtot = -2132382.4342 BOND = 20330.0240 ANGLE = 54490.9225 DIHED = 76283.2802 1-4 NB = 25360.4526 1-4 EEL = 341442.0893 VDWAALS = 230113.1720 EELEC = -2880402.3748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 92597.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644222.3698 EKtot = 487498.2316 EPtot = -2131720.6014 BOND = 20452.9258 ANGLE = 54487.3457 DIHED = 76218.2092 1-4 NB = 25307.0312 1-4 EEL = 341341.7221 VDWAALS = 230955.8045 EELEC = -2880483.6400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 92598.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644229.4930 EKtot = 488593.1159 EPtot = -2132822.6089 BOND = 20375.1309 ANGLE = 54380.2721 DIHED = 76317.7477 1-4 NB = 25400.3792 1-4 EEL = 341602.5198 VDWAALS = 230289.6410 EELEC = -2881188.2995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 92599.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644222.9122 EKtot = 488161.5918 EPtot = -2132384.5040 BOND = 20401.2011 ANGLE = 54381.6695 DIHED = 76465.6563 1-4 NB = 25354.7327 1-4 EEL = 341501.9617 VDWAALS = 229764.6521 EELEC = -2880254.3774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 92600.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644224.4499 EKtot = 488151.1666 EPtot = -2132375.6165 BOND = 20399.8103 ANGLE = 54476.9441 DIHED = 76146.4630 1-4 NB = 25226.6105 1-4 EEL = 341227.7771 VDWAALS = 230452.8163 EELEC = -2880306.0378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 92601.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644218.1499 EKtot = 487794.9286 EPtot = -2132013.0785 BOND = 20482.6181 ANGLE = 54541.2345 DIHED = 76295.4657 1-4 NB = 25333.6603 1-4 EEL = 341228.0240 VDWAALS = 229681.1147 EELEC = -2879575.1959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 92602.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644218.3505 EKtot = 487803.5191 EPtot = -2132021.8696 BOND = 20374.4482 ANGLE = 54449.7459 DIHED = 76135.9744 1-4 NB = 25491.1093 1-4 EEL = 341530.8003 VDWAALS = 229351.6619 EELEC = -2879355.6096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 92603.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644221.2702 EKtot = 487109.1192 EPtot = -2131330.3894 BOND = 20480.0644 ANGLE = 54125.5708 DIHED = 76340.7257 1-4 NB = 25331.5635 1-4 EEL = 341273.7293 VDWAALS = 230956.3690 EELEC = -2879838.4121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 92604.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644217.6232 EKtot = 487997.1126 EPtot = -2132214.7358 BOND = 20552.9866 ANGLE = 54081.9140 DIHED = 76195.9218 1-4 NB = 25326.3848 1-4 EEL = 341403.5968 VDWAALS = 231228.6673 EELEC = -2881004.2072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 92605.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644224.5367 EKtot = 488424.3584 EPtot = -2132648.8951 BOND = 20442.4946 ANGLE = 54238.0058 DIHED = 76138.6190 1-4 NB = 25322.6745 1-4 EEL = 341347.5170 VDWAALS = 231306.7851 EELEC = -2881444.9912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 92606.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644225.2121 EKtot = 487750.9444 EPtot = -2131976.1564 BOND = 20356.4125 ANGLE = 54555.5138 DIHED = 76266.0341 1-4 NB = 25330.1887 1-4 EEL = 341460.0829 VDWAALS = 229784.8606 EELEC = -2879729.2490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 92607.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644220.3069 EKtot = 487755.4929 EPtot = -2131975.7998 BOND = 20288.0040 ANGLE = 54196.3266 DIHED = 76055.6647 1-4 NB = 25435.5447 1-4 EEL = 341396.8030 VDWAALS = 230201.7753 EELEC = -2879549.9180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 92608.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644221.7519 EKtot = 487579.2617 EPtot = -2131801.0136 BOND = 20229.9031 ANGLE = 54275.6521 DIHED = 76131.6037 1-4 NB = 25337.9169 1-4 EEL = 341345.6971 VDWAALS = 229883.9334 EELEC = -2879005.7199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 92609.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644218.7152 EKtot = 487774.9912 EPtot = -2131993.7064 BOND = 20400.0047 ANGLE = 54276.6663 DIHED = 76274.7303 1-4 NB = 25245.8571 1-4 EEL = 341335.1326 VDWAALS = 230817.9471 EELEC = -2880344.0444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 92610.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644222.6368 EKtot = 487941.0550 EPtot = -2132163.6918 BOND = 20340.9846 ANGLE = 54379.6090 DIHED = 76340.1445 1-4 NB = 25196.0511 1-4 EEL = 341222.0576 VDWAALS = 230485.6260 EELEC = -2880128.1646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 92611.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644216.8290 EKtot = 487462.9564 EPtot = -2131679.7854 BOND = 20477.4172 ANGLE = 54093.2750 DIHED = 76115.8335 1-4 NB = 25382.9375 1-4 EEL = 341368.6669 VDWAALS = 230942.9359 EELEC = -2880060.8514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 92612.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644223.7855 EKtot = 488129.9918 EPtot = -2132353.7774 BOND = 20471.2961 ANGLE = 54083.6036 DIHED = 76237.6841 1-4 NB = 25287.8035 1-4 EEL = 341446.2092 VDWAALS = 230900.3581 EELEC = -2880780.7320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 92613.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644220.8605 EKtot = 487973.4406 EPtot = -2132194.3011 BOND = 20433.8567 ANGLE = 54165.5254 DIHED = 76299.9986 1-4 NB = 25258.4053 1-4 EEL = 341295.9894 VDWAALS = 231147.0687 EELEC = -2880795.1453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 92614.000 TEMP(K) = 319.54 PRESS = 0.0 Etot = -1644222.0879 EKtot = 488813.2170 EPtot = -2133035.3049 BOND = 20377.0186 ANGLE = 54306.4003 DIHED = 76226.8988 1-4 NB = 25264.3061 1-4 EEL = 341465.6756 VDWAALS = 231512.5019 EELEC = -2882188.1061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 92615.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644225.0603 EKtot = 487739.9385 EPtot = -2131964.9988 BOND = 20491.5657 ANGLE = 54317.1228 DIHED = 76209.7953 1-4 NB = 25276.8153 1-4 EEL = 341307.5988 VDWAALS = 229550.0388 EELEC = -2879117.9354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 92616.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644221.3696 EKtot = 487673.8758 EPtot = -2131895.2454 BOND = 20399.9395 ANGLE = 54342.9490 DIHED = 76209.5361 1-4 NB = 25331.6777 1-4 EEL = 341457.6206 VDWAALS = 230530.8206 EELEC = -2880167.7888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 92617.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644224.5899 EKtot = 487525.2505 EPtot = -2131749.8404 BOND = 20354.7750 ANGLE = 54244.1137 DIHED = 76144.7403 1-4 NB = 25320.7388 1-4 EEL = 341711.3962 VDWAALS = 229811.4967 EELEC = -2879337.1011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 92618.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644230.3286 EKtot = 487929.1200 EPtot = -2132159.4486 BOND = 20209.7106 ANGLE = 54215.7441 DIHED = 76229.0647 1-4 NB = 25347.2606 1-4 EEL = 341579.7555 VDWAALS = 231093.0023 EELEC = -2880833.9865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 92619.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644220.9382 EKtot = 487771.8492 EPtot = -2131992.7874 BOND = 20508.6383 ANGLE = 54206.2996 DIHED = 76238.3481 1-4 NB = 25290.2535 1-4 EEL = 341260.2592 VDWAALS = 230076.7126 EELEC = -2879573.2989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 92620.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644230.3464 EKtot = 487466.0180 EPtot = -2131696.3644 BOND = 20308.3596 ANGLE = 54297.8347 DIHED = 76168.3585 1-4 NB = 25230.8713 1-4 EEL = 341167.3824 VDWAALS = 229540.9351 EELEC = -2878410.1060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 92621.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644225.2232 EKtot = 488172.7801 EPtot = -2132398.0033 BOND = 20237.1790 ANGLE = 54330.9453 DIHED = 76353.9117 1-4 NB = 25197.1426 1-4 EEL = 341370.0222 VDWAALS = 229937.0740 EELEC = -2879824.2781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 92622.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644226.1013 EKtot = 487234.4222 EPtot = -2131460.5235 BOND = 20617.5393 ANGLE = 54128.0727 DIHED = 76094.4485 1-4 NB = 25245.5729 1-4 EEL = 341321.2395 VDWAALS = 230625.5771 EELEC = -2879492.9736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 92623.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644220.4780 EKtot = 487568.6776 EPtot = -2131789.1556 BOND = 20516.5052 ANGLE = 54190.2213 DIHED = 76175.2208 1-4 NB = 25328.0142 1-4 EEL = 341594.2421 VDWAALS = 230836.5915 EELEC = -2880429.9506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 92624.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644217.9621 EKtot = 488087.0356 EPtot = -2132304.9977 BOND = 20724.4979 ANGLE = 54008.0412 DIHED = 76128.7745 1-4 NB = 25243.6522 1-4 EEL = 341178.0718 VDWAALS = 231533.6511 EELEC = -2881121.6863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 92625.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644221.9689 EKtot = 487069.4734 EPtot = -2131291.4423 BOND = 20367.2466 ANGLE = 54454.1516 DIHED = 76104.7000 1-4 NB = 25311.2239 1-4 EEL = 341180.2761 VDWAALS = 231536.3294 EELEC = -2880245.3699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 92626.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644216.9267 EKtot = 487151.5705 EPtot = -2131368.4972 BOND = 20520.3427 ANGLE = 54365.1449 DIHED = 76046.9460 1-4 NB = 25352.6990 1-4 EEL = 341316.5644 VDWAALS = 230795.6636 EELEC = -2879765.8579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 92627.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644225.9891 EKtot = 487982.8256 EPtot = -2132208.8147 BOND = 20507.2323 ANGLE = 53951.0381 DIHED = 76141.4212 1-4 NB = 25290.5338 1-4 EEL = 341315.7141 VDWAALS = 230848.8141 EELEC = -2880263.5684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 92628.000 TEMP(K) = 319.83 PRESS = 0.0 Etot = -1644228.1269 EKtot = 489246.0701 EPtot = -2133474.1971 BOND = 20555.3147 ANGLE = 53924.1172 DIHED = 76092.4573 1-4 NB = 25334.0040 1-4 EEL = 341409.7889 VDWAALS = 230875.9241 EELEC = -2881665.8032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 92629.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644219.8920 EKtot = 487759.3915 EPtot = -2131979.2835 BOND = 20600.4575 ANGLE = 54424.4963 DIHED = 76216.8085 1-4 NB = 25313.2201 1-4 EEL = 341293.3671 VDWAALS = 229817.1101 EELEC = -2879644.7431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 92630.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644224.6362 EKtot = 488508.0709 EPtot = -2132732.7071 BOND = 20645.6822 ANGLE = 54202.7616 DIHED = 76018.5009 1-4 NB = 25267.0187 1-4 EEL = 341405.0165 VDWAALS = 231099.4386 EELEC = -2881371.1256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 92631.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644224.6458 EKtot = 488382.3020 EPtot = -2132606.9478 BOND = 20476.6636 ANGLE = 54357.8294 DIHED = 76331.4115 1-4 NB = 25288.8265 1-4 EEL = 341309.8621 VDWAALS = 230710.1738 EELEC = -2881081.7146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 92632.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644217.8797 EKtot = 487904.0389 EPtot = -2132121.9186 BOND = 20471.5975 ANGLE = 54112.8979 DIHED = 76335.5363 1-4 NB = 25301.0890 1-4 EEL = 341271.3206 VDWAALS = 230827.0203 EELEC = -2880441.3801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 92633.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644220.7790 EKtot = 487839.5922 EPtot = -2132060.3713 BOND = 20307.4394 ANGLE = 54484.0992 DIHED = 76035.9260 1-4 NB = 25210.5924 1-4 EEL = 341373.7292 VDWAALS = 230006.6173 EELEC = -2879478.7747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 92634.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644222.1791 EKtot = 487967.0077 EPtot = -2132189.1868 BOND = 20451.2244 ANGLE = 54012.8195 DIHED = 76094.1477 1-4 NB = 25348.0051 1-4 EEL = 341656.3405 VDWAALS = 231618.4725 EELEC = -2881370.1966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 92635.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644218.0971 EKtot = 487695.1760 EPtot = -2131913.2731 BOND = 20495.3588 ANGLE = 54196.2468 DIHED = 76174.7107 1-4 NB = 25309.2868 1-4 EEL = 341593.0968 VDWAALS = 230348.0545 EELEC = -2880030.0274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 92636.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644218.1884 EKtot = 487477.1396 EPtot = -2131695.3280 BOND = 20502.2450 ANGLE = 54242.8286 DIHED = 76191.5175 1-4 NB = 25191.1909 1-4 EEL = 341203.6653 VDWAALS = 230421.0688 EELEC = -2879447.8440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 92637.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644220.3681 EKtot = 487209.5373 EPtot = -2131429.9053 BOND = 20433.7215 ANGLE = 54393.9407 DIHED = 76231.6706 1-4 NB = 25336.6600 1-4 EEL = 341168.1527 VDWAALS = 230805.7265 EELEC = -2879799.7774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 92638.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644226.1708 EKtot = 487247.0801 EPtot = -2131473.2509 BOND = 20476.6345 ANGLE = 54182.6642 DIHED = 76218.3176 1-4 NB = 25274.7719 1-4 EEL = 341228.7143 VDWAALS = 229319.3696 EELEC = -2878173.7231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 92639.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644223.6210 EKtot = 487801.7018 EPtot = -2132025.3228 BOND = 20322.2895 ANGLE = 54342.1393 DIHED = 76236.1551 1-4 NB = 25245.4877 1-4 EEL = 341405.3267 VDWAALS = 229750.2234 EELEC = -2879326.9446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 92640.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644221.3613 EKtot = 487534.6993 EPtot = -2131756.0606 BOND = 20527.1130 ANGLE = 54319.1907 DIHED = 76210.7108 1-4 NB = 25286.3970 1-4 EEL = 341255.4265 VDWAALS = 231199.3547 EELEC = -2880554.2532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 92641.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644220.3290 EKtot = 488057.5413 EPtot = -2132277.8703 BOND = 20667.2308 ANGLE = 54257.2259 DIHED = 76191.8408 1-4 NB = 25231.6050 1-4 EEL = 341404.9548 VDWAALS = 229895.6223 EELEC = -2879926.3498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 92642.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644218.5965 EKtot = 487962.7048 EPtot = -2132181.3013 BOND = 20398.6557 ANGLE = 54658.3134 DIHED = 76205.1184 1-4 NB = 25211.8622 1-4 EEL = 341313.2695 VDWAALS = 230587.0400 EELEC = -2880555.5605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 92643.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644223.5763 EKtot = 487766.6912 EPtot = -2131990.2676 BOND = 20436.1277 ANGLE = 54469.3138 DIHED = 76413.3173 1-4 NB = 25302.7964 1-4 EEL = 341296.7066 VDWAALS = 231024.4473 EELEC = -2880932.9766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 92644.000 TEMP(K) = 318.17 PRESS = 0.0 Etot = -1644215.9323 EKtot = 486712.4122 EPtot = -2130928.3445 BOND = 20328.4814 ANGLE = 54250.3477 DIHED = 76171.6227 1-4 NB = 25324.6616 1-4 EEL = 341616.1470 VDWAALS = 230381.3357 EELEC = -2879000.9405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 92645.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644216.3610 EKtot = 487755.2960 EPtot = -2131971.6570 BOND = 20402.8882 ANGLE = 54452.8473 DIHED = 76183.4094 1-4 NB = 25480.0459 1-4 EEL = 341543.1966 VDWAALS = 230469.1279 EELEC = -2880503.1724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 92646.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644222.6606 EKtot = 487501.0137 EPtot = -2131723.6743 BOND = 20442.5945 ANGLE = 54200.9225 DIHED = 76311.6282 1-4 NB = 25303.4955 1-4 EEL = 341077.8585 VDWAALS = 230793.3223 EELEC = -2879853.4959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 92647.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644221.1882 EKtot = 487516.1650 EPtot = -2131737.3533 BOND = 20503.4295 ANGLE = 54310.4094 DIHED = 76231.0072 1-4 NB = 25344.9852 1-4 EEL = 341616.5006 VDWAALS = 230392.4077 EELEC = -2880136.0929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 92648.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644223.0694 EKtot = 488211.0750 EPtot = -2132434.1444 BOND = 20275.9516 ANGLE = 54500.9433 DIHED = 76222.3825 1-4 NB = 25395.3368 1-4 EEL = 341361.5203 VDWAALS = 229769.9239 EELEC = -2879960.2028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 92649.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644221.6480 EKtot = 488265.3650 EPtot = -2132487.0130 BOND = 20564.4771 ANGLE = 54651.9867 DIHED = 76257.7996 1-4 NB = 25236.6844 1-4 EEL = 341397.9334 VDWAALS = 230950.2271 EELEC = -2881546.1213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 92650.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644217.7006 EKtot = 487498.0567 EPtot = -2131715.7573 BOND = 20575.3154 ANGLE = 54698.7717 DIHED = 76284.6572 1-4 NB = 25250.1171 1-4 EEL = 341098.6042 VDWAALS = 229051.4113 EELEC = -2878674.6341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 92651.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644222.1687 EKtot = 488192.0016 EPtot = -2132414.1703 BOND = 20515.0913 ANGLE = 54220.8760 DIHED = 76432.9261 1-4 NB = 25312.3875 1-4 EEL = 341206.3489 VDWAALS = 231611.2773 EELEC = -2881713.0774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 92652.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644217.5995 EKtot = 487888.5458 EPtot = -2132106.1453 BOND = 20604.8310 ANGLE = 54514.1727 DIHED = 76374.6578 1-4 NB = 25332.4754 1-4 EEL = 341261.8978 VDWAALS = 230005.5656 EELEC = -2880199.7456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 92653.000 TEMP(K) = 319.62 PRESS = 0.0 Etot = -1644222.4317 EKtot = 488938.6606 EPtot = -2133161.0923 BOND = 20424.5094 ANGLE = 54218.7111 DIHED = 76185.4290 1-4 NB = 25294.1961 1-4 EEL = 341515.5206 VDWAALS = 231106.7386 EELEC = -2881906.1970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 92654.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644222.2142 EKtot = 487804.2015 EPtot = -2132026.4158 BOND = 20337.6211 ANGLE = 54338.4061 DIHED = 76142.2227 1-4 NB = 25281.8462 1-4 EEL = 341296.5072 VDWAALS = 229899.3715 EELEC = -2879322.3906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 92655.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644222.9503 EKtot = 487926.1241 EPtot = -2132149.0744 BOND = 20480.6314 ANGLE = 54460.3127 DIHED = 76053.3781 1-4 NB = 25383.0374 1-4 EEL = 341508.1588 VDWAALS = 231825.5908 EELEC = -2881860.1836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 92656.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644226.6202 EKtot = 487572.4275 EPtot = -2131799.0477 BOND = 20653.1859 ANGLE = 54222.9787 DIHED = 76268.7163 1-4 NB = 25190.0451 1-4 EEL = 341261.1687 VDWAALS = 230404.0878 EELEC = -2879799.2303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 92657.000 TEMP(K) = 319.43 PRESS = 0.0 Etot = -1644225.6324 EKtot = 488634.8292 EPtot = -2132860.4616 BOND = 20115.2864 ANGLE = 54785.6163 DIHED = 76247.5683 1-4 NB = 25209.2076 1-4 EEL = 341068.8426 VDWAALS = 229942.9798 EELEC = -2880229.9625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 92658.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644218.7503 EKtot = 487701.4432 EPtot = -2131920.1935 BOND = 20498.0961 ANGLE = 54566.2516 DIHED = 76151.1139 1-4 NB = 25283.4276 1-4 EEL = 341587.5675 VDWAALS = 231355.2745 EELEC = -2881361.9246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 92659.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644223.2582 EKtot = 488234.9285 EPtot = -2132458.1868 BOND = 20773.7894 ANGLE = 54107.4184 DIHED = 76262.8980 1-4 NB = 25302.7292 1-4 EEL = 341258.2469 VDWAALS = 231979.6066 EELEC = -2882142.8753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 92660.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644219.8391 EKtot = 488070.0163 EPtot = -2132289.8553 BOND = 20534.1097 ANGLE = 54277.6952 DIHED = 76330.8520 1-4 NB = 25277.4028 1-4 EEL = 340935.6555 VDWAALS = 230480.2184 EELEC = -2880125.7889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 92661.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644222.0824 EKtot = 487587.5322 EPtot = -2131809.6146 BOND = 20535.0800 ANGLE = 54202.0052 DIHED = 76147.9792 1-4 NB = 25343.0961 1-4 EEL = 341443.0089 VDWAALS = 230616.5088 EELEC = -2880097.2928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 92662.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644222.3804 EKtot = 487468.9757 EPtot = -2131691.3561 BOND = 20549.4193 ANGLE = 54346.8314 DIHED = 76116.2489 1-4 NB = 25240.7123 1-4 EEL = 341351.5631 VDWAALS = 231140.4991 EELEC = -2880436.6302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 92663.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644223.4585 EKtot = 487855.0332 EPtot = -2132078.4918 BOND = 20680.0293 ANGLE = 54015.5366 DIHED = 76227.4040 1-4 NB = 25382.0461 1-4 EEL = 341397.0521 VDWAALS = 229875.9225 EELEC = -2879656.4824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 92664.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644224.7820 EKtot = 488411.0717 EPtot = -2132635.8537 BOND = 20430.8720 ANGLE = 54101.2518 DIHED = 76212.0091 1-4 NB = 25261.4222 1-4 EEL = 341439.3075 VDWAALS = 229807.4185 EELEC = -2879888.1348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 92665.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644228.3599 EKtot = 487744.9463 EPtot = -2131973.3063 BOND = 20436.0380 ANGLE = 54121.6529 DIHED = 76247.1577 1-4 NB = 25324.7913 1-4 EEL = 341409.4530 VDWAALS = 229936.4619 EELEC = -2879448.8611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 92666.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644224.2112 EKtot = 487591.1157 EPtot = -2131815.3269 BOND = 20477.4182 ANGLE = 54440.4790 DIHED = 76191.8916 1-4 NB = 25273.4910 1-4 EEL = 341210.9732 VDWAALS = 230295.9942 EELEC = -2879705.5740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 92667.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644228.3597 EKtot = 487739.9624 EPtot = -2131968.3221 BOND = 20489.1348 ANGLE = 54357.4919 DIHED = 76195.2648 1-4 NB = 25238.5976 1-4 EEL = 341442.7277 VDWAALS = 230304.5991 EELEC = -2879996.1381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 92668.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644220.8570 EKtot = 487578.2773 EPtot = -2131799.1343 BOND = 20355.0746 ANGLE = 54297.1440 DIHED = 76246.4533 1-4 NB = 25314.0988 1-4 EEL = 341603.0505 VDWAALS = 230258.9457 EELEC = -2879873.9012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 92669.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644221.4878 EKtot = 487658.7393 EPtot = -2131880.2271 BOND = 20454.0018 ANGLE = 54065.5409 DIHED = 76183.3676 1-4 NB = 25199.2180 1-4 EEL = 341287.1813 VDWAALS = 229785.3950 EELEC = -2878854.9317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 92670.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644220.4730 EKtot = 487177.8353 EPtot = -2131398.3083 BOND = 20533.6022 ANGLE = 54222.1867 DIHED = 76119.5123 1-4 NB = 25354.5539 1-4 EEL = 341426.3592 VDWAALS = 229533.5910 EELEC = -2878588.1135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 92671.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644218.7163 EKtot = 488526.3453 EPtot = -2132745.0615 BOND = 20517.7189 ANGLE = 54138.2355 DIHED = 75991.7898 1-4 NB = 25174.0487 1-4 EEL = 341290.0214 VDWAALS = 230737.1383 EELEC = -2880594.0141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 92672.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644222.9771 EKtot = 487669.8185 EPtot = -2131892.7956 BOND = 20523.8985 ANGLE = 54114.5090 DIHED = 76135.4945 1-4 NB = 25206.2140 1-4 EEL = 341201.1806 VDWAALS = 230283.2411 EELEC = -2879357.3332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 92673.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644224.7329 EKtot = 487347.6759 EPtot = -2131572.4088 BOND = 20290.1082 ANGLE = 54417.4920 DIHED = 76126.3665 1-4 NB = 25220.7893 1-4 EEL = 341295.5578 VDWAALS = 229944.1978 EELEC = -2878866.9204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 92674.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644230.8837 EKtot = 488440.3030 EPtot = -2132671.1866 BOND = 20383.3785 ANGLE = 54118.4282 DIHED = 76182.0344 1-4 NB = 25315.6241 1-4 EEL = 341468.4061 VDWAALS = 230844.8000 EELEC = -2880983.8580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 92675.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644223.9869 EKtot = 487511.7952 EPtot = -2131735.7821 BOND = 20383.2178 ANGLE = 54242.0910 DIHED = 76103.8940 1-4 NB = 25346.3203 1-4 EEL = 341474.0920 VDWAALS = 230705.3260 EELEC = -2879990.7232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 92676.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644220.0578 EKtot = 488119.5912 EPtot = -2132339.6490 BOND = 20547.1100 ANGLE = 54257.8339 DIHED = 76301.0043 1-4 NB = 25358.0190 1-4 EEL = 341257.9783 VDWAALS = 231657.5712 EELEC = -2881719.1657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 92677.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644221.4807 EKtot = 487269.9501 EPtot = -2131491.4308 BOND = 20732.0622 ANGLE = 54607.0130 DIHED = 76207.6712 1-4 NB = 25094.5732 1-4 EEL = 341133.6713 VDWAALS = 231265.5736 EELEC = -2880531.9952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 92678.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644225.3137 EKtot = 488609.2453 EPtot = -2132834.5590 BOND = 20417.1656 ANGLE = 54126.0445 DIHED = 76257.5918 1-4 NB = 25266.3785 1-4 EEL = 341309.0740 VDWAALS = 232245.0163 EELEC = -2882455.8297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 92679.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644222.7089 EKtot = 488424.7732 EPtot = -2132647.4821 BOND = 20189.7006 ANGLE = 54500.3840 DIHED = 76131.2094 1-4 NB = 25288.9634 1-4 EEL = 341315.1130 VDWAALS = 231027.3386 EELEC = -2881100.1910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 92680.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644223.0697 EKtot = 487440.8278 EPtot = -2131663.8975 BOND = 20711.6276 ANGLE = 54279.2762 DIHED = 76194.0221 1-4 NB = 25249.1645 1-4 EEL = 341267.4814 VDWAALS = 230048.1927 EELEC = -2879413.6620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 92681.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644229.4704 EKtot = 488250.5977 EPtot = -2132480.0680 BOND = 20208.7027 ANGLE = 54168.3431 DIHED = 76150.1020 1-4 NB = 25240.5820 1-4 EEL = 341453.6168 VDWAALS = 229804.3481 EELEC = -2879505.7627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 92682.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644225.8029 EKtot = 488258.4334 EPtot = -2132484.2363 BOND = 20410.2077 ANGLE = 54526.7673 DIHED = 76069.7211 1-4 NB = 25275.1689 1-4 EEL = 341312.6190 VDWAALS = 231914.2202 EELEC = -2881992.9405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 92683.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644225.2076 EKtot = 487503.4774 EPtot = -2131728.6850 BOND = 20489.1285 ANGLE = 54292.8385 DIHED = 76182.4843 1-4 NB = 25409.0949 1-4 EEL = 341374.5517 VDWAALS = 229779.5861 EELEC = -2879256.3690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 92684.000 TEMP(K) = 319.43 PRESS = 0.0 Etot = -1644225.9245 EKtot = 488637.3359 EPtot = -2132863.2604 BOND = 20361.3637 ANGLE = 54541.3667 DIHED = 76208.6049 1-4 NB = 25332.5658 1-4 EEL = 341580.8237 VDWAALS = 229563.3788 EELEC = -2880451.3641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 92685.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644226.9093 EKtot = 487714.9036 EPtot = -2131941.8129 BOND = 20362.5724 ANGLE = 54165.3411 DIHED = 76316.2153 1-4 NB = 25398.4810 1-4 EEL = 341489.9749 VDWAALS = 231287.2093 EELEC = -2880961.6068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 92686.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644223.1922 EKtot = 487695.0330 EPtot = -2131918.2253 BOND = 20518.6602 ANGLE = 54037.3709 DIHED = 76414.2948 1-4 NB = 25264.1713 1-4 EEL = 341117.2914 VDWAALS = 230836.0457 EELEC = -2880106.0596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 92687.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644217.0179 EKtot = 487276.6796 EPtot = -2131493.6975 BOND = 20511.9789 ANGLE = 54417.9762 DIHED = 76245.0714 1-4 NB = 25196.1193 1-4 EEL = 341112.1747 VDWAALS = 230747.7971 EELEC = -2879724.8151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 92688.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644220.7797 EKtot = 487700.1723 EPtot = -2131920.9520 BOND = 20518.4999 ANGLE = 54403.0114 DIHED = 76196.1450 1-4 NB = 25186.1176 1-4 EEL = 341116.3262 VDWAALS = 229850.3758 EELEC = -2879191.4279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 92689.000 TEMP(K) = 319.64 PRESS = 0.0 Etot = -1644220.9436 EKtot = 488956.2756 EPtot = -2133177.2191 BOND = 20363.7832 ANGLE = 54463.2166 DIHED = 76221.3980 1-4 NB = 25304.2298 1-4 EEL = 341570.1200 VDWAALS = 231703.1759 EELEC = -2882803.1428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 92690.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644222.6940 EKtot = 488145.2419 EPtot = -2132367.9360 BOND = 20510.4595 ANGLE = 54374.8592 DIHED = 76291.3112 1-4 NB = 25219.4328 1-4 EEL = 340960.2449 VDWAALS = 229794.1728 EELEC = -2879518.4164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 92691.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644214.9644 EKtot = 487834.6627 EPtot = -2132049.6271 BOND = 20498.1000 ANGLE = 54256.5018 DIHED = 76171.9063 1-4 NB = 25349.7477 1-4 EEL = 341185.3098 VDWAALS = 230360.2751 EELEC = -2879871.4679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 92692.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644226.9419 EKtot = 487908.0532 EPtot = -2132134.9950 BOND = 20327.9801 ANGLE = 54056.3624 DIHED = 76286.6154 1-4 NB = 25256.0830 1-4 EEL = 341429.8432 VDWAALS = 229065.0556 EELEC = -2878556.9348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 92693.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644219.2201 EKtot = 487905.3999 EPtot = -2132124.6200 BOND = 20364.5473 ANGLE = 54401.9539 DIHED = 76071.5093 1-4 NB = 25234.9393 1-4 EEL = 341269.9453 VDWAALS = 231849.8331 EELEC = -2881317.3481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 92694.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644222.5985 EKtot = 487808.7572 EPtot = -2132031.3557 BOND = 20278.3749 ANGLE = 54225.3207 DIHED = 76289.5054 1-4 NB = 25286.1379 1-4 EEL = 341567.2998 VDWAALS = 230469.7177 EELEC = -2880147.7121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 92695.000 TEMP(K) = 319.50 PRESS = 0.0 Etot = -1644223.3660 EKtot = 488755.7208 EPtot = -2132979.0868 BOND = 20412.3286 ANGLE = 54098.6795 DIHED = 76131.0366 1-4 NB = 25308.7580 1-4 EEL = 341429.0290 VDWAALS = 230444.8089 EELEC = -2880803.7274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 92696.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644217.4893 EKtot = 488072.7850 EPtot = -2132290.2743 BOND = 20623.9409 ANGLE = 54644.7294 DIHED = 76046.6411 1-4 NB = 25186.3369 1-4 EEL = 341214.0923 VDWAALS = 230557.4753 EELEC = -2880563.4902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 92697.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644223.6131 EKtot = 487935.7065 EPtot = -2132159.3196 BOND = 20257.4604 ANGLE = 54278.1373 DIHED = 76108.0940 1-4 NB = 25418.4276 1-4 EEL = 341662.5220 VDWAALS = 229976.5283 EELEC = -2879860.4893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 92698.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644222.4811 EKtot = 488447.9002 EPtot = -2132670.3813 BOND = 20492.8011 ANGLE = 54213.1953 DIHED = 76346.1652 1-4 NB = 25243.5361 1-4 EEL = 341134.8038 VDWAALS = 231877.9405 EELEC = -2881978.8235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 92699.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644217.6596 EKtot = 487652.8922 EPtot = -2131870.5518 BOND = 20467.3584 ANGLE = 53966.7439 DIHED = 76153.7041 1-4 NB = 25422.5086 1-4 EEL = 341499.1127 VDWAALS = 229945.5006 EELEC = -2879325.4800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 92700.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644222.1934 EKtot = 488152.4917 EPtot = -2132374.6851 BOND = 20402.9496 ANGLE = 54509.5934 DIHED = 76145.0526 1-4 NB = 25252.0014 1-4 EEL = 341471.5980 VDWAALS = 230921.2571 EELEC = -2881077.1371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 92701.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644225.4070 EKtot = 487633.7279 EPtot = -2131859.1350 BOND = 20477.8483 ANGLE = 54339.6307 DIHED = 76139.9169 1-4 NB = 25232.0585 1-4 EEL = 341185.0244 VDWAALS = 231846.4997 EELEC = -2881080.1133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 92702.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644225.8818 EKtot = 487755.1464 EPtot = -2131981.0282 BOND = 20259.1622 ANGLE = 54568.2516 DIHED = 76187.3406 1-4 NB = 25216.9510 1-4 EEL = 341358.0451 VDWAALS = 229176.2540 EELEC = -2878747.0326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 92703.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644226.7342 EKtot = 488268.7618 EPtot = -2132495.4960 BOND = 20403.4373 ANGLE = 53793.3042 DIHED = 76171.5635 1-4 NB = 25281.7644 1-4 EEL = 341175.9263 VDWAALS = 229706.4978 EELEC = -2879027.9895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 92704.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644225.2158 EKtot = 487778.5747 EPtot = -2132003.7905 BOND = 20610.4251 ANGLE = 54204.2458 DIHED = 76135.8009 1-4 NB = 25252.6039 1-4 EEL = 341225.0156 VDWAALS = 230733.2142 EELEC = -2880165.0960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 92705.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644223.3247 EKtot = 487575.9751 EPtot = -2131799.2997 BOND = 20686.8626 ANGLE = 54573.7410 DIHED = 76254.9619 1-4 NB = 25279.9235 1-4 EEL = 341578.9203 VDWAALS = 230047.0156 EELEC = -2880220.7246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 92706.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644227.4871 EKtot = 488002.3046 EPtot = -2132229.7918 BOND = 20257.9616 ANGLE = 54380.2698 DIHED = 76070.6630 1-4 NB = 25298.6628 1-4 EEL = 341433.1928 VDWAALS = 231109.2736 EELEC = -2880779.8153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 92707.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644224.0378 EKtot = 487996.9840 EPtot = -2132221.0218 BOND = 20348.2432 ANGLE = 54556.7487 DIHED = 76373.5297 1-4 NB = 25299.1576 1-4 EEL = 341081.7586 VDWAALS = 230477.6550 EELEC = -2880358.1145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 92708.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644219.1784 EKtot = 487372.8350 EPtot = -2131592.0134 BOND = 20403.5338 ANGLE = 54679.1165 DIHED = 76228.8021 1-4 NB = 25396.8130 1-4 EEL = 341414.8514 VDWAALS = 231142.8521 EELEC = -2880857.9824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 92709.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644226.9779 EKtot = 488338.5819 EPtot = -2132565.5598 BOND = 20416.6246 ANGLE = 54365.5758 DIHED = 76225.3117 1-4 NB = 25160.4980 1-4 EEL = 341087.5451 VDWAALS = 231324.8417 EELEC = -2881145.9568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 92710.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644227.4467 EKtot = 488141.9023 EPtot = -2132369.3489 BOND = 20237.1520 ANGLE = 54443.9269 DIHED = 76137.0170 1-4 NB = 25293.6835 1-4 EEL = 341580.5606 VDWAALS = 230413.9092 EELEC = -2880475.5981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 92711.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644222.2631 EKtot = 487232.3346 EPtot = -2131454.5977 BOND = 20394.4403 ANGLE = 54096.7706 DIHED = 76195.4957 1-4 NB = 25246.5681 1-4 EEL = 341346.3464 VDWAALS = 230472.1696 EELEC = -2879206.3884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 92712.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644220.5304 EKtot = 487837.4333 EPtot = -2132057.9637 BOND = 20498.6872 ANGLE = 54127.9974 DIHED = 76153.7522 1-4 NB = 25466.7620 1-4 EEL = 341310.7920 VDWAALS = 230454.5323 EELEC = -2880070.4869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 92713.000 TEMP(K) = 318.27 PRESS = 0.0 Etot = -1644220.1807 EKtot = 486861.3338 EPtot = -2131081.5145 BOND = 20517.7082 ANGLE = 54490.0786 DIHED = 75991.7394 1-4 NB = 25356.1570 1-4 EEL = 341705.7885 VDWAALS = 231315.5887 EELEC = -2880458.5749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 92714.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644225.4257 EKtot = 487476.4617 EPtot = -2131701.8874 BOND = 20437.2063 ANGLE = 54468.2543 DIHED = 76175.6142 1-4 NB = 25316.9512 1-4 EEL = 341435.3155 VDWAALS = 228876.2215 EELEC = -2878411.4505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 92715.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644227.5026 EKtot = 488039.3812 EPtot = -2132266.8838 BOND = 20569.7822 ANGLE = 53913.0268 DIHED = 76118.1563 1-4 NB = 25376.8897 1-4 EEL = 341419.2788 VDWAALS = 230807.6202 EELEC = -2880471.6378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 92716.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644225.2548 EKtot = 488113.2117 EPtot = -2132338.4665 BOND = 20461.1463 ANGLE = 54534.8956 DIHED = 76236.5718 1-4 NB = 25358.0325 1-4 EEL = 341511.1425 VDWAALS = 231580.7866 EELEC = -2882021.0418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 92717.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644227.8664 EKtot = 487964.1985 EPtot = -2132192.0648 BOND = 20323.6999 ANGLE = 54460.2515 DIHED = 76266.2611 1-4 NB = 25367.0499 1-4 EEL = 341570.8916 VDWAALS = 231815.0870 EELEC = -2881995.3058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 92718.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644226.8789 EKtot = 487998.1784 EPtot = -2132225.0572 BOND = 20572.3588 ANGLE = 54182.6824 DIHED = 76164.5416 1-4 NB = 25221.7929 1-4 EEL = 341289.9981 VDWAALS = 230244.3684 EELEC = -2879900.7995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 92719.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644228.9142 EKtot = 488054.1242 EPtot = -2132283.0384 BOND = 20585.6157 ANGLE = 54277.3501 DIHED = 76055.9871 1-4 NB = 25246.8059 1-4 EEL = 341299.5790 VDWAALS = 229264.3593 EELEC = -2879012.7354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 92720.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644227.8067 EKtot = 487963.1089 EPtot = -2132190.9156 BOND = 20305.5475 ANGLE = 54479.3127 DIHED = 76228.0265 1-4 NB = 25337.4638 1-4 EEL = 341414.1861 VDWAALS = 230105.1935 EELEC = -2880060.6458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 92721.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644221.4071 EKtot = 487833.6222 EPtot = -2132055.0293 BOND = 20500.4565 ANGLE = 54441.7396 DIHED = 76245.4339 1-4 NB = 25374.1580 1-4 EEL = 341536.0740 VDWAALS = 230564.6472 EELEC = -2880717.5386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 92722.000 TEMP(K) = 319.50 PRESS = 0.0 Etot = -1644219.9909 EKtot = 488750.8034 EPtot = -2132970.7943 BOND = 20373.9135 ANGLE = 54175.3427 DIHED = 76340.2157 1-4 NB = 25276.1435 1-4 EEL = 341477.3009 VDWAALS = 231256.1775 EELEC = -2881869.8882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 92723.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644224.2004 EKtot = 487934.8393 EPtot = -2132159.0397 BOND = 20571.2556 ANGLE = 54316.2543 DIHED = 76329.9710 1-4 NB = 25242.0112 1-4 EEL = 341185.0273 VDWAALS = 229527.4281 EELEC = -2879330.9873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 92724.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644219.7075 EKtot = 487572.0295 EPtot = -2131791.7369 BOND = 20625.7980 ANGLE = 54342.2519 DIHED = 76360.0668 1-4 NB = 25215.2139 1-4 EEL = 341257.1440 VDWAALS = 231559.7189 EELEC = -2881151.9305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 92725.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644220.0108 EKtot = 487524.7863 EPtot = -2131744.7971 BOND = 20315.9042 ANGLE = 54311.6990 DIHED = 76214.1782 1-4 NB = 25364.1041 1-4 EEL = 341249.7531 VDWAALS = 230297.6462 EELEC = -2879498.0819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 92726.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644221.8987 EKtot = 487897.0569 EPtot = -2132118.9555 BOND = 20465.6568 ANGLE = 54055.1420 DIHED = 76176.0069 1-4 NB = 25273.1751 1-4 EEL = 341121.3260 VDWAALS = 230134.9922 EELEC = -2879345.2545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 92727.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644224.9655 EKtot = 488117.1108 EPtot = -2132342.0763 BOND = 20226.6653 ANGLE = 54299.5701 DIHED = 76213.0552 1-4 NB = 25299.9068 1-4 EEL = 341338.3172 VDWAALS = 230394.5933 EELEC = -2880114.1842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 92728.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644222.1760 EKtot = 488288.7920 EPtot = -2132510.9680 BOND = 20333.4068 ANGLE = 54196.2808 DIHED = 76163.4925 1-4 NB = 25372.9885 1-4 EEL = 341163.2280 VDWAALS = 231279.1592 EELEC = -2881019.5239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 92729.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644227.4044 EKtot = 487953.3307 EPtot = -2132180.7351 BOND = 20446.3817 ANGLE = 53943.9119 DIHED = 76117.1333 1-4 NB = 25311.1440 1-4 EEL = 341307.4672 VDWAALS = 231353.2489 EELEC = -2880660.0221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 92730.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644224.5365 EKtot = 488393.8024 EPtot = -2132618.3388 BOND = 20254.7599 ANGLE = 54435.3201 DIHED = 76291.2594 1-4 NB = 25152.8385 1-4 EEL = 341076.3448 VDWAALS = 230791.5250 EELEC = -2880620.3866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 92731.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644222.6065 EKtot = 488115.4922 EPtot = -2132338.0986 BOND = 20465.1965 ANGLE = 54124.0480 DIHED = 76239.5298 1-4 NB = 25290.0033 1-4 EEL = 341492.6597 VDWAALS = 230779.0242 EELEC = -2880728.5601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 92732.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644220.0243 EKtot = 488239.8912 EPtot = -2132459.9155 BOND = 20493.4052 ANGLE = 54516.2325 DIHED = 76229.6962 1-4 NB = 25215.8715 1-4 EEL = 341207.9807 VDWAALS = 231487.9641 EELEC = -2881611.0656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 92733.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644224.3391 EKtot = 488693.0273 EPtot = -2132917.3664 BOND = 20329.9723 ANGLE = 54551.0429 DIHED = 76187.8946 1-4 NB = 25245.4642 1-4 EEL = 341178.9949 VDWAALS = 230924.1160 EELEC = -2881334.8512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 92734.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644226.0055 EKtot = 488285.2372 EPtot = -2132511.2427 BOND = 20259.3536 ANGLE = 54003.4319 DIHED = 76362.2203 1-4 NB = 25203.7527 1-4 EEL = 341288.3740 VDWAALS = 230504.6008 EELEC = -2880132.9762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 92735.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644218.2654 EKtot = 488349.7080 EPtot = -2132567.9733 BOND = 20545.1641 ANGLE = 54438.9716 DIHED = 76198.4564 1-4 NB = 25168.6785 1-4 EEL = 341023.1800 VDWAALS = 230910.4796 EELEC = -2880852.9036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 92736.000 TEMP(K) = 319.79 PRESS = 0.0 Etot = -1644228.5863 EKtot = 489195.5726 EPtot = -2133424.1589 BOND = 20261.0212 ANGLE = 54177.8856 DIHED = 76205.2122 1-4 NB = 25355.5477 1-4 EEL = 341522.4623 VDWAALS = 229503.6846 EELEC = -2880449.9726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 92737.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644225.2659 EKtot = 487813.5201 EPtot = -2132038.7860 BOND = 20314.8785 ANGLE = 54349.3297 DIHED = 76110.2722 1-4 NB = 25270.1344 1-4 EEL = 341298.2359 VDWAALS = 231044.1886 EELEC = -2880425.8253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 92738.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644218.8744 EKtot = 487525.8250 EPtot = -2131744.6995 BOND = 20809.5564 ANGLE = 54316.9126 DIHED = 76205.5305 1-4 NB = 25197.0597 1-4 EEL = 341215.4668 VDWAALS = 229729.2503 EELEC = -2879218.4758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 92739.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644222.2034 EKtot = 487929.2084 EPtot = -2132151.4118 BOND = 20656.3924 ANGLE = 54222.9355 DIHED = 76166.3682 1-4 NB = 25326.5899 1-4 EEL = 341528.7676 VDWAALS = 230128.1301 EELEC = -2880180.5954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 92740.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644222.1176 EKtot = 487911.5303 EPtot = -2132133.6478 BOND = 20426.9276 ANGLE = 54323.6533 DIHED = 76285.0665 1-4 NB = 25307.7396 1-4 EEL = 341104.7399 VDWAALS = 230640.8112 EELEC = -2880222.5859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 92741.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644219.4734 EKtot = 487545.5829 EPtot = -2131765.0563 BOND = 20447.9245 ANGLE = 54408.9989 DIHED = 75989.7949 1-4 NB = 25302.9106 1-4 EEL = 341356.8178 VDWAALS = 230724.0476 EELEC = -2879995.5506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 92742.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644220.6230 EKtot = 488083.6875 EPtot = -2132304.3105 BOND = 20480.7032 ANGLE = 54527.8521 DIHED = 76207.6912 1-4 NB = 25204.4365 1-4 EEL = 341075.3631 VDWAALS = 232009.8969 EELEC = -2881810.2534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 92743.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644219.4627 EKtot = 487424.1631 EPtot = -2131643.6258 BOND = 20494.1696 ANGLE = 54255.3539 DIHED = 76240.9478 1-4 NB = 25332.7073 1-4 EEL = 341322.8302 VDWAALS = 232049.6331 EELEC = -2881339.2678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 92744.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644218.2031 EKtot = 487562.7634 EPtot = -2131780.9665 BOND = 20780.4075 ANGLE = 54160.2308 DIHED = 76104.9418 1-4 NB = 25189.2992 1-4 EEL = 340936.4301 VDWAALS = 230278.6525 EELEC = -2879230.9283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 92745.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644210.9283 EKtot = 487181.1561 EPtot = -2131392.0844 BOND = 20579.1558 ANGLE = 54805.1608 DIHED = 76167.4299 1-4 NB = 25272.9464 1-4 EEL = 341392.8198 VDWAALS = 230636.2240 EELEC = -2880245.8212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 92746.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644218.2410 EKtot = 488541.2151 EPtot = -2132759.4561 BOND = 20582.1690 ANGLE = 54328.9262 DIHED = 76028.6717 1-4 NB = 25218.0108 1-4 EEL = 341143.4600 VDWAALS = 230395.4208 EELEC = -2880456.1146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 92747.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644222.3172 EKtot = 487875.6530 EPtot = -2132097.9702 BOND = 20415.1921 ANGLE = 54577.2966 DIHED = 76149.1896 1-4 NB = 25261.1291 1-4 EEL = 340963.5518 VDWAALS = 231221.3501 EELEC = -2880685.6795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 92748.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644219.4987 EKtot = 487224.4510 EPtot = -2131443.9497 BOND = 20305.2082 ANGLE = 54446.1326 DIHED = 76263.3955 1-4 NB = 25211.4756 1-4 EEL = 341099.5506 VDWAALS = 229242.4796 EELEC = -2878012.1919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 92749.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644227.7145 EKtot = 488039.7676 EPtot = -2132267.4822 BOND = 20589.1261 ANGLE = 53884.1687 DIHED = 76230.3403 1-4 NB = 25299.0567 1-4 EEL = 341254.1246 VDWAALS = 231506.7063 EELEC = -2881031.0049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 92750.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644223.3897 EKtot = 488422.3697 EPtot = -2132645.7594 BOND = 20476.4190 ANGLE = 54149.4917 DIHED = 76081.1010 1-4 NB = 25196.5165 1-4 EEL = 341363.5306 VDWAALS = 230484.6713 EELEC = -2880397.4895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 92751.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644224.8046 EKtot = 487489.6517 EPtot = -2131714.4563 BOND = 20424.9497 ANGLE = 54269.7329 DIHED = 76211.7164 1-4 NB = 25297.2789 1-4 EEL = 341561.5089 VDWAALS = 230464.2662 EELEC = -2879943.9093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 92752.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644224.5124 EKtot = 487688.7813 EPtot = -2131913.2936 BOND = 20449.2236 ANGLE = 54477.8406 DIHED = 76215.5345 1-4 NB = 25134.3508 1-4 EEL = 341217.5358 VDWAALS = 231001.9756 EELEC = -2880409.7544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 92753.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644221.7675 EKtot = 487471.6076 EPtot = -2131693.3751 BOND = 20256.2264 ANGLE = 54382.6412 DIHED = 76187.7180 1-4 NB = 25212.5740 1-4 EEL = 341288.1031 VDWAALS = 230385.6256 EELEC = -2879406.2634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 92754.000 TEMP(K) = 319.69 PRESS = 0.0 Etot = -1644228.6037 EKtot = 489036.3065 EPtot = -2133264.9103 BOND = 20302.8958 ANGLE = 54042.5988 DIHED = 76140.1066 1-4 NB = 25185.0820 1-4 EEL = 341123.3678 VDWAALS = 231443.2742 EELEC = -2881502.2355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 92755.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644219.2965 EKtot = 487609.8306 EPtot = -2131829.1271 BOND = 20525.4032 ANGLE = 54017.2818 DIHED = 76206.7359 1-4 NB = 25301.7468 1-4 EEL = 341240.3313 VDWAALS = 230011.1332 EELEC = -2879131.7593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 92756.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644228.4338 EKtot = 488569.4000 EPtot = -2132797.8338 BOND = 20517.5760 ANGLE = 54126.2563 DIHED = 76091.6971 1-4 NB = 25149.7790 1-4 EEL = 341234.7740 VDWAALS = 230914.1298 EELEC = -2880832.0461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 92757.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644223.5394 EKtot = 487507.9303 EPtot = -2131731.4697 BOND = 20338.6730 ANGLE = 53961.4915 DIHED = 76210.5195 1-4 NB = 25342.1500 1-4 EEL = 341495.6698 VDWAALS = 230740.9708 EELEC = -2879820.9443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 92758.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644217.4901 EKtot = 487875.7371 EPtot = -2132093.2272 BOND = 20271.0699 ANGLE = 54495.8517 DIHED = 76126.6649 1-4 NB = 25249.7488 1-4 EEL = 341071.8404 VDWAALS = 230248.0052 EELEC = -2879556.4081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 92759.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644226.6467 EKtot = 488068.0714 EPtot = -2132294.7182 BOND = 20390.9205 ANGLE = 54200.7824 DIHED = 76277.8174 1-4 NB = 25171.8018 1-4 EEL = 341296.2048 VDWAALS = 230585.3933 EELEC = -2880217.6384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 92760.000 TEMP(K) = 319.52 PRESS = 0.0 Etot = -1644227.4000 EKtot = 488785.3136 EPtot = -2133012.7136 BOND = 20451.2862 ANGLE = 54090.1667 DIHED = 76208.5537 1-4 NB = 25294.4169 1-4 EEL = 341206.6209 VDWAALS = 229633.8730 EELEC = -2879897.6310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 92761.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644217.7998 EKtot = 487664.9243 EPtot = -2131882.7240 BOND = 20621.2617 ANGLE = 54403.9789 DIHED = 76234.1359 1-4 NB = 25322.8913 1-4 EEL = 341213.2596 VDWAALS = 229531.0461 EELEC = -2879209.2975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 92762.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644219.8938 EKtot = 487462.7741 EPtot = -2131682.6679 BOND = 20536.3829 ANGLE = 54192.0925 DIHED = 76212.0837 1-4 NB = 25212.7886 1-4 EEL = 341300.9510 VDWAALS = 230247.0827 EELEC = -2879384.0493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 92763.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644223.8651 EKtot = 487905.6485 EPtot = -2132129.5136 BOND = 20490.5578 ANGLE = 54094.6458 DIHED = 76169.7884 1-4 NB = 25354.4331 1-4 EEL = 341485.7566 VDWAALS = 230749.7250 EELEC = -2880474.4203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 92764.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644222.1816 EKtot = 488362.2001 EPtot = -2132584.3817 BOND = 20594.5064 ANGLE = 54072.0088 DIHED = 76238.4363 1-4 NB = 25166.8700 1-4 EEL = 341265.7366 VDWAALS = 230063.7615 EELEC = -2879985.7013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 92765.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644222.2977 EKtot = 487735.0649 EPtot = -2131957.3626 BOND = 20468.2987 ANGLE = 54053.0258 DIHED = 76123.5221 1-4 NB = 25204.5388 1-4 EEL = 341225.1445 VDWAALS = 230703.2064 EELEC = -2879735.0989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 92766.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644225.0805 EKtot = 488037.1857 EPtot = -2132262.2661 BOND = 20407.7685 ANGLE = 53753.4451 DIHED = 76152.6345 1-4 NB = 25321.8427 1-4 EEL = 341322.7228 VDWAALS = 230528.6707 EELEC = -2879749.3504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 92767.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644221.8109 EKtot = 487571.7395 EPtot = -2131793.5504 BOND = 20280.5678 ANGLE = 54151.0709 DIHED = 76025.8068 1-4 NB = 25304.3419 1-4 EEL = 341475.7872 VDWAALS = 229818.3559 EELEC = -2878849.4809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 92768.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644219.6151 EKtot = 487579.2507 EPtot = -2131798.8658 BOND = 20378.6532 ANGLE = 53949.6436 DIHED = 76139.8839 1-4 NB = 25403.7506 1-4 EEL = 341613.6707 VDWAALS = 230738.5876 EELEC = -2880023.0555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 92769.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644214.9150 EKtot = 487885.0746 EPtot = -2132099.9896 BOND = 20698.5339 ANGLE = 54124.1604 DIHED = 76273.1697 1-4 NB = 25105.2028 1-4 EEL = 340677.1700 VDWAALS = 229899.0841 EELEC = -2878877.3104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 92770.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644223.7101 EKtot = 487969.5233 EPtot = -2132193.2334 BOND = 20420.3218 ANGLE = 53960.2753 DIHED = 76247.8327 1-4 NB = 25237.0669 1-4 EEL = 341479.9028 VDWAALS = 229130.3256 EELEC = -2878668.9584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 92771.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644223.0800 EKtot = 487861.6250 EPtot = -2132084.7051 BOND = 20389.4848 ANGLE = 54115.6606 DIHED = 76050.3482 1-4 NB = 25239.2751 1-4 EEL = 341300.4078 VDWAALS = 230428.7525 EELEC = -2879608.6341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 92772.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -1644221.1276 EKtot = 486941.4859 EPtot = -2131162.6135 BOND = 20383.4937 ANGLE = 53979.0175 DIHED = 76133.9777 1-4 NB = 25421.6078 1-4 EEL = 341128.6921 VDWAALS = 229461.6356 EELEC = -2877671.0379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 92773.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644223.3022 EKtot = 487359.1573 EPtot = -2131582.4595 BOND = 20323.5481 ANGLE = 54102.1523 DIHED = 76169.8705 1-4 NB = 25192.8573 1-4 EEL = 341235.8776 VDWAALS = 230490.1103 EELEC = -2879096.8756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 92774.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644215.1958 EKtot = 487146.8079 EPtot = -2131362.0037 BOND = 20359.9389 ANGLE = 54582.3007 DIHED = 76200.7523 1-4 NB = 25286.3668 1-4 EEL = 341318.6804 VDWAALS = 230008.6744 EELEC = -2879118.7172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 92775.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644217.6631 EKtot = 487975.1586 EPtot = -2132192.8217 BOND = 20522.3271 ANGLE = 54299.7589 DIHED = 76174.8667 1-4 NB = 25183.6638 1-4 EEL = 341315.0372 VDWAALS = 230232.1932 EELEC = -2879920.6687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 92776.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644213.2827 EKtot = 487504.1006 EPtot = -2131717.3832 BOND = 20534.6978 ANGLE = 54118.1765 DIHED = 76101.4170 1-4 NB = 25303.3953 1-4 EEL = 341530.8274 VDWAALS = 230262.8477 EELEC = -2879568.7449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 92777.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644218.3166 EKtot = 487774.5649 EPtot = -2131992.8815 BOND = 20532.1531 ANGLE = 54292.4723 DIHED = 76280.1720 1-4 NB = 25174.3715 1-4 EEL = 341133.4423 VDWAALS = 230301.5072 EELEC = -2879707.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 92778.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644219.4709 EKtot = 487510.6140 EPtot = -2131730.0848 BOND = 20434.3450 ANGLE = 54071.5384 DIHED = 76133.8680 1-4 NB = 25347.3103 1-4 EEL = 341709.1073 VDWAALS = 230018.7948 EELEC = -2879445.0487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 92779.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644222.9376 EKtot = 487600.6795 EPtot = -2131823.6171 BOND = 20506.5706 ANGLE = 54059.0652 DIHED = 76095.2883 1-4 NB = 25378.4232 1-4 EEL = 341400.0380 VDWAALS = 228655.8261 EELEC = -2877918.8285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 92780.000 TEMP(K) = 318.22 PRESS = 0.0 Etot = -1644214.3491 EKtot = 486797.9432 EPtot = -2131012.2923 BOND = 20419.0356 ANGLE = 54427.3173 DIHED = 76106.0230 1-4 NB = 25269.0180 1-4 EEL = 341338.3523 VDWAALS = 232209.3113 EELEC = -2880781.3498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 92781.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644217.0765 EKtot = 487658.8226 EPtot = -2131875.8991 BOND = 20484.0786 ANGLE = 54530.2284 DIHED = 76071.2857 1-4 NB = 25365.4057 1-4 EEL = 341506.8063 VDWAALS = 230751.9242 EELEC = -2880585.6279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 92782.000 TEMP(K) = 318.29 PRESS = 0.0 Etot = -1644220.5691 EKtot = 486891.8960 EPtot = -2131112.4651 BOND = 20633.6800 ANGLE = 53874.6348 DIHED = 76066.9364 1-4 NB = 25305.0113 1-4 EEL = 341406.9431 VDWAALS = 232152.2467 EELEC = -2880551.9173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 92783.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644218.3521 EKtot = 487386.0013 EPtot = -2131604.3534 BOND = 20331.0966 ANGLE = 54190.5428 DIHED = 76260.4502 1-4 NB = 25269.2917 1-4 EEL = 341447.7512 VDWAALS = 231642.8567 EELEC = -2880746.3426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 92784.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644216.7759 EKtot = 487785.5757 EPtot = -2132002.3516 BOND = 20438.3940 ANGLE = 54580.6968 DIHED = 76294.2334 1-4 NB = 25332.4183 1-4 EEL = 341504.7237 VDWAALS = 231725.0274 EELEC = -2881877.8453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 92785.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644215.1227 EKtot = 487598.9039 EPtot = -2131814.0266 BOND = 20459.0319 ANGLE = 54455.3348 DIHED = 76144.9127 1-4 NB = 25208.5446 1-4 EEL = 341429.4955 VDWAALS = 230319.4244 EELEC = -2879830.7704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 92786.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644219.1152 EKtot = 487832.1443 EPtot = -2132051.2596 BOND = 20420.7508 ANGLE = 54542.5430 DIHED = 76245.8893 1-4 NB = 25214.2396 1-4 EEL = 341390.3444 VDWAALS = 231301.9551 EELEC = -2881166.9817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 92787.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644220.3323 EKtot = 488371.2266 EPtot = -2132591.5589 BOND = 20476.2831 ANGLE = 53965.1944 DIHED = 76097.4217 1-4 NB = 25290.6893 1-4 EEL = 341453.6072 VDWAALS = 232003.3635 EELEC = -2881878.1181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 92788.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644221.7951 EKtot = 488086.8781 EPtot = -2132308.6732 BOND = 20575.8332 ANGLE = 54279.2617 DIHED = 76178.0046 1-4 NB = 25339.9427 1-4 EEL = 341251.7175 VDWAALS = 230974.2946 EELEC = -2880907.7276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 92789.000 TEMP(K) = 318.17 PRESS = 0.0 Etot = -1644219.3038 EKtot = 486708.2563 EPtot = -2130927.5601 BOND = 20419.4156 ANGLE = 54417.1733 DIHED = 76334.2150 1-4 NB = 25280.1478 1-4 EEL = 341412.6861 VDWAALS = 229083.6475 EELEC = -2877874.8454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 92790.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644222.1192 EKtot = 487906.0939 EPtot = -2132128.2131 BOND = 20294.3719 ANGLE = 54334.8382 DIHED = 76133.5049 1-4 NB = 25438.7089 1-4 EEL = 341357.2360 VDWAALS = 231181.3922 EELEC = -2880868.2651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 92791.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644224.3808 EKtot = 488542.0320 EPtot = -2132766.4128 BOND = 20349.6999 ANGLE = 54173.2538 DIHED = 76172.2380 1-4 NB = 25320.1309 1-4 EEL = 341584.1880 VDWAALS = 232184.5355 EELEC = -2882550.4589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 92792.000 TEMP(K) = 319.62 PRESS = 0.0 Etot = -1644223.4206 EKtot = 488927.7650 EPtot = -2133151.1856 BOND = 20309.2416 ANGLE = 54201.5018 DIHED = 76283.2025 1-4 NB = 25304.3303 1-4 EEL = 341515.3598 VDWAALS = 230591.8051 EELEC = -2881356.6267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 92793.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644221.3352 EKtot = 487960.0085 EPtot = -2132181.3437 BOND = 20480.4419 ANGLE = 54356.2711 DIHED = 76476.8604 1-4 NB = 25238.0880 1-4 EEL = 341271.8599 VDWAALS = 231095.6371 EELEC = -2881100.5021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 92794.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644223.8859 EKtot = 487446.0482 EPtot = -2131669.9342 BOND = 20457.7664 ANGLE = 54129.2986 DIHED = 76343.8373 1-4 NB = 25331.2173 1-4 EEL = 341223.1318 VDWAALS = 229633.4214 EELEC = -2878788.6069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 92795.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644217.4676 EKtot = 488378.6532 EPtot = -2132596.1208 BOND = 20411.3737 ANGLE = 54094.4079 DIHED = 76324.9149 1-4 NB = 25367.1769 1-4 EEL = 341483.9664 VDWAALS = 231871.0347 EELEC = -2882148.9953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 92796.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644216.5991 EKtot = 487682.8912 EPtot = -2131899.4903 BOND = 20566.1997 ANGLE = 54456.1212 DIHED = 76294.4874 1-4 NB = 25416.7527 1-4 EEL = 341362.3176 VDWAALS = 231003.8700 EELEC = -2880999.2390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 92797.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644223.2563 EKtot = 488136.9136 EPtot = -2132360.1699 BOND = 20451.5200 ANGLE = 54272.6108 DIHED = 76126.8982 1-4 NB = 25302.8854 1-4 EEL = 341307.7647 VDWAALS = 229724.6523 EELEC = -2879546.5014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 92798.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644221.5971 EKtot = 488040.5858 EPtot = -2132262.1829 BOND = 20595.0885 ANGLE = 54425.2924 DIHED = 76259.8297 1-4 NB = 25323.7840 1-4 EEL = 341306.0663 VDWAALS = 230098.3667 EELEC = -2880270.6105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 92799.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644223.5714 EKtot = 487790.4530 EPtot = -2132014.0244 BOND = 20336.2782 ANGLE = 54493.2714 DIHED = 76272.8326 1-4 NB = 25300.3338 1-4 EEL = 341252.3818 VDWAALS = 230210.9037 EELEC = -2879880.0259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 92800.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644219.0869 EKtot = 487711.7562 EPtot = -2131930.8431 BOND = 20602.5610 ANGLE = 54398.5581 DIHED = 76281.4968 1-4 NB = 25240.0417 1-4 EEL = 341072.2965 VDWAALS = 230037.4722 EELEC = -2879563.2694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 92801.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644217.7772 EKtot = 487722.6717 EPtot = -2131940.4489 BOND = 20283.9298 ANGLE = 54586.9815 DIHED = 76347.6952 1-4 NB = 25434.6825 1-4 EEL = 341107.7680 VDWAALS = 230680.4031 EELEC = -2880381.9090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 92802.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644217.8550 EKtot = 488309.3753 EPtot = -2132527.2303 BOND = 20528.4548 ANGLE = 54461.4149 DIHED = 76257.1703 1-4 NB = 25106.6199 1-4 EEL = 341256.2213 VDWAALS = 230695.5007 EELEC = -2880832.6122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 92803.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644222.6028 EKtot = 488249.2524 EPtot = -2132471.8552 BOND = 20429.5481 ANGLE = 54065.6871 DIHED = 76159.1179 1-4 NB = 25394.1432 1-4 EEL = 341494.1409 VDWAALS = 230031.3754 EELEC = -2880045.8679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 92804.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644217.2557 EKtot = 487814.3967 EPtot = -2132031.6525 BOND = 20386.8120 ANGLE = 54261.0191 DIHED = 76340.5537 1-4 NB = 25269.6510 1-4 EEL = 341180.3906 VDWAALS = 230409.3624 EELEC = -2879879.4413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 92805.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644222.0198 EKtot = 487887.0548 EPtot = -2132109.0746 BOND = 20299.8208 ANGLE = 54406.1765 DIHED = 76237.3983 1-4 NB = 25319.0553 1-4 EEL = 341581.3251 VDWAALS = 230111.1134 EELEC = -2880063.9640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 92806.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644222.5119 EKtot = 488048.4067 EPtot = -2132270.9186 BOND = 20381.7962 ANGLE = 54023.2203 DIHED = 76215.4133 1-4 NB = 25254.0721 1-4 EEL = 341260.1232 VDWAALS = 230727.8035 EELEC = -2880133.3472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 92807.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644221.3459 EKtot = 487385.0798 EPtot = -2131606.4257 BOND = 20591.0506 ANGLE = 54362.7917 DIHED = 76394.2430 1-4 NB = 25169.4811 1-4 EEL = 340943.9894 VDWAALS = 229935.8226 EELEC = -2879003.8042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 92808.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644225.0499 EKtot = 488252.0771 EPtot = -2132477.1270 BOND = 20381.4302 ANGLE = 54410.1502 DIHED = 76181.5265 1-4 NB = 25379.7627 1-4 EEL = 341236.1586 VDWAALS = 229351.6967 EELEC = -2879417.8519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 92809.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644222.5256 EKtot = 487969.7157 EPtot = -2132192.2412 BOND = 20363.5331 ANGLE = 54518.6798 DIHED = 76379.0618 1-4 NB = 25288.9570 1-4 EEL = 341381.1379 VDWAALS = 231313.7266 EELEC = -2881437.3375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 92810.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644218.4169 EKtot = 488423.6169 EPtot = -2132642.0338 BOND = 20401.2115 ANGLE = 54330.5273 DIHED = 76319.3400 1-4 NB = 25154.3043 1-4 EEL = 341499.1064 VDWAALS = 231434.0760 EELEC = -2881780.5994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 92811.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644220.0697 EKtot = 487800.3070 EPtot = -2132020.3768 BOND = 20190.2924 ANGLE = 54352.9984 DIHED = 76115.6178 1-4 NB = 25244.5749 1-4 EEL = 341380.4815 VDWAALS = 230612.2113 EELEC = -2879916.5530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 92812.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644216.1797 EKtot = 487995.0083 EPtot = -2132211.1881 BOND = 20527.3943 ANGLE = 54259.3473 DIHED = 76263.5124 1-4 NB = 25282.6638 1-4 EEL = 341485.4998 VDWAALS = 230858.1056 EELEC = -2880887.7113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 92813.000 TEMP(K) = 319.53 PRESS = 0.0 Etot = -1644214.5160 EKtot = 488798.8663 EPtot = -2133013.3824 BOND = 20447.6716 ANGLE = 54240.1650 DIHED = 76210.7410 1-4 NB = 25266.3295 1-4 EEL = 341288.4634 VDWAALS = 232210.8790 EELEC = -2882677.6319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 92814.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644215.6750 EKtot = 487865.0968 EPtot = -2132080.7718 BOND = 20324.6342 ANGLE = 54168.8143 DIHED = 76293.1034 1-4 NB = 25275.7491 1-4 EEL = 341670.3822 VDWAALS = 229773.8499 EELEC = -2879587.3048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 92815.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644216.9404 EKtot = 487496.6788 EPtot = -2131713.6192 BOND = 20487.5089 ANGLE = 54130.6300 DIHED = 76247.1487 1-4 NB = 25201.7931 1-4 EEL = 341121.8050 VDWAALS = 229751.9812 EELEC = -2878654.4861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 92816.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644222.0955 EKtot = 488462.1741 EPtot = -2132684.2696 BOND = 20558.8910 ANGLE = 54351.2484 DIHED = 76168.9194 1-4 NB = 25142.4089 1-4 EEL = 341298.0593 VDWAALS = 231741.7776 EELEC = -2881945.5743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 92817.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644216.8443 EKtot = 488381.0452 EPtot = -2132597.8895 BOND = 20586.0967 ANGLE = 54302.8007 DIHED = 76452.8369 1-4 NB = 25225.8150 1-4 EEL = 341399.8032 VDWAALS = 232051.7275 EELEC = -2882616.9696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 92818.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644221.9283 EKtot = 487188.2505 EPtot = -2131410.1788 BOND = 20573.9969 ANGLE = 54580.9535 DIHED = 76278.0185 1-4 NB = 25236.8821 1-4 EEL = 341228.0346 VDWAALS = 231073.4605 EELEC = -2880381.5249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 92819.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644229.6152 EKtot = 488018.0719 EPtot = -2132247.6872 BOND = 20420.5871 ANGLE = 54155.7343 DIHED = 76301.3127 1-4 NB = 25353.0911 1-4 EEL = 341438.8149 VDWAALS = 231444.5458 EELEC = -2881361.7730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 92820.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644223.9988 EKtot = 488327.4614 EPtot = -2132551.4602 BOND = 20480.3001 ANGLE = 54266.5519 DIHED = 76167.1264 1-4 NB = 25310.3108 1-4 EEL = 341346.9370 VDWAALS = 229950.2010 EELEC = -2880072.8873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 92821.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644213.5575 EKtot = 487573.5206 EPtot = -2131787.0781 BOND = 20637.6542 ANGLE = 54702.4921 DIHED = 76032.8329 1-4 NB = 25207.1616 1-4 EEL = 341257.8168 VDWAALS = 230830.4481 EELEC = -2880455.4838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 92822.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644217.4462 EKtot = 488093.7399 EPtot = -2132311.1860 BOND = 20408.2427 ANGLE = 54639.8722 DIHED = 76122.8814 1-4 NB = 25288.0828 1-4 EEL = 341306.2050 VDWAALS = 230882.3245 EELEC = -2880958.7946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 92823.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644215.6070 EKtot = 487881.9790 EPtot = -2132097.5860 BOND = 20583.2230 ANGLE = 54404.4066 DIHED = 76050.1039 1-4 NB = 25247.6436 1-4 EEL = 341455.1218 VDWAALS = 230427.8958 EELEC = -2880265.9807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 92824.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644221.1880 EKtot = 488174.9461 EPtot = -2132396.1340 BOND = 20522.0453 ANGLE = 53852.4933 DIHED = 76139.7712 1-4 NB = 25294.9448 1-4 EEL = 341439.8440 VDWAALS = 229943.8725 EELEC = -2879589.1051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 92825.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644216.5177 EKtot = 487357.0961 EPtot = -2131573.6138 BOND = 20355.4398 ANGLE = 54142.6615 DIHED = 76322.4444 1-4 NB = 25268.9802 1-4 EEL = 341230.1874 VDWAALS = 230382.0345 EELEC = -2879275.3615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 92826.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644218.6483 EKtot = 487960.1614 EPtot = -2132178.8098 BOND = 20437.6746 ANGLE = 54105.9363 DIHED = 76179.2642 1-4 NB = 25231.9605 1-4 EEL = 341431.6375 VDWAALS = 229987.7358 EELEC = -2879553.0186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 92827.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644220.9867 EKtot = 487487.7885 EPtot = -2131708.7751 BOND = 20461.3017 ANGLE = 54176.5036 DIHED = 76179.0343 1-4 NB = 25410.1532 1-4 EEL = 341440.1697 VDWAALS = 229115.9722 EELEC = -2878491.9098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 92828.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644227.0308 EKtot = 488449.1834 EPtot = -2132676.2142 BOND = 20491.3097 ANGLE = 54185.0105 DIHED = 76150.3151 1-4 NB = 25278.3051 1-4 EEL = 341465.9319 VDWAALS = 230338.9910 EELEC = -2880586.0774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 92829.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644225.8125 EKtot = 487912.4358 EPtot = -2132138.2483 BOND = 20481.9490 ANGLE = 54271.1020 DIHED = 76322.4901 1-4 NB = 25254.7520 1-4 EEL = 341444.2533 VDWAALS = 230341.0367 EELEC = -2880253.8313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 92830.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644226.3868 EKtot = 488210.6399 EPtot = -2132437.0267 BOND = 20180.4709 ANGLE = 54179.9741 DIHED = 76125.6669 1-4 NB = 25301.7340 1-4 EEL = 341454.2908 VDWAALS = 229967.0465 EELEC = -2879646.2100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 92831.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644225.6955 EKtot = 487606.8757 EPtot = -2131832.5712 BOND = 20170.1797 ANGLE = 54351.5170 DIHED = 76323.3452 1-4 NB = 25206.0685 1-4 EEL = 341305.8574 VDWAALS = 231108.1420 EELEC = -2880297.6812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 92832.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644223.8355 EKtot = 488424.4854 EPtot = -2132648.3209 BOND = 20320.3960 ANGLE = 54674.5174 DIHED = 76177.2349 1-4 NB = 25201.4965 1-4 EEL = 341232.3790 VDWAALS = 231474.6162 EELEC = -2881728.9609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 92833.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644222.8360 EKtot = 487726.8397 EPtot = -2131949.6756 BOND = 20290.0055 ANGLE = 54022.4173 DIHED = 76296.5761 1-4 NB = 25360.9973 1-4 EEL = 341365.7070 VDWAALS = 229891.1144 EELEC = -2879176.4933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 92834.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644217.7720 EKtot = 487671.8669 EPtot = -2131889.6389 BOND = 20498.8311 ANGLE = 54235.5412 DIHED = 76121.2923 1-4 NB = 25272.2049 1-4 EEL = 341258.2502 VDWAALS = 230044.3119 EELEC = -2879320.0705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 92835.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644217.0558 EKtot = 487545.8054 EPtot = -2131762.8613 BOND = 20506.1772 ANGLE = 54250.4618 DIHED = 76261.2270 1-4 NB = 25239.2115 1-4 EEL = 341171.1234 VDWAALS = 229331.1365 EELEC = -2878522.1987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 92836.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644221.3441 EKtot = 487742.2096 EPtot = -2131963.5537 BOND = 20511.7589 ANGLE = 54168.5015 DIHED = 76205.6408 1-4 NB = 25391.1282 1-4 EEL = 341282.4021 VDWAALS = 230054.9719 EELEC = -2879577.9570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 92837.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644220.5899 EKtot = 487263.4293 EPtot = -2131484.0191 BOND = 20469.8428 ANGLE = 54254.9455 DIHED = 76484.8684 1-4 NB = 25199.0021 1-4 EEL = 341180.9849 VDWAALS = 231177.9422 EELEC = -2880251.6049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 92838.000 TEMP(K) = 318.34 PRESS = 0.0 Etot = -1644221.3558 EKtot = 486976.2613 EPtot = -2131197.6171 BOND = 20515.2775 ANGLE = 54162.9900 DIHED = 76118.5166 1-4 NB = 25355.4664 1-4 EEL = 341476.4060 VDWAALS = 231305.5186 EELEC = -2880131.7922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 92839.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644223.2480 EKtot = 488199.8475 EPtot = -2132423.0955 BOND = 20483.6326 ANGLE = 53931.3059 DIHED = 76270.4285 1-4 NB = 25178.7348 1-4 EEL = 341253.2888 VDWAALS = 230884.8337 EELEC = -2880425.3197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 92840.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644217.6893 EKtot = 487457.5853 EPtot = -2131675.2747 BOND = 20611.7337 ANGLE = 54335.0460 DIHED = 76060.9416 1-4 NB = 25108.7992 1-4 EEL = 341245.9642 VDWAALS = 230030.8435 EELEC = -2879068.6029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 92841.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644220.8660 EKtot = 487882.7232 EPtot = -2132103.5892 BOND = 20339.1444 ANGLE = 54173.0578 DIHED = 76282.9337 1-4 NB = 25279.8803 1-4 EEL = 341289.5201 VDWAALS = 229476.5054 EELEC = -2878944.6310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 92842.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644217.4389 EKtot = 487352.6470 EPtot = -2131570.0859 BOND = 20331.6319 ANGLE = 54550.8980 DIHED = 76216.5786 1-4 NB = 25414.8116 1-4 EEL = 341156.9329 VDWAALS = 229295.9393 EELEC = -2878536.8782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 92843.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644220.2128 EKtot = 488264.5826 EPtot = -2132484.7953 BOND = 20464.2171 ANGLE = 54266.1106 DIHED = 76280.5521 1-4 NB = 25207.2503 1-4 EEL = 341327.4527 VDWAALS = 231772.4709 EELEC = -2881802.8490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 92844.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644223.6217 EKtot = 487699.4801 EPtot = -2131923.1018 BOND = 20346.1518 ANGLE = 54501.1233 DIHED = 76179.4818 1-4 NB = 25267.1732 1-4 EEL = 341198.6437 VDWAALS = 229081.6138 EELEC = -2878497.2894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 92845.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644225.2802 EKtot = 487452.0733 EPtot = -2131677.3535 BOND = 20496.8344 ANGLE = 54065.9033 DIHED = 76352.3039 1-4 NB = 25228.4490 1-4 EEL = 341169.9436 VDWAALS = 229843.6161 EELEC = -2878834.4037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 92846.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644228.7101 EKtot = 488245.8270 EPtot = -2132474.5371 BOND = 20301.4920 ANGLE = 53916.7661 DIHED = 76159.1736 1-4 NB = 25339.5375 1-4 EEL = 341127.8011 VDWAALS = 228649.3031 EELEC = -2877968.6105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 92847.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644215.9034 EKtot = 487147.7172 EPtot = -2131363.6206 BOND = 20586.2933 ANGLE = 54303.1329 DIHED = 76128.9845 1-4 NB = 25276.8481 1-4 EEL = 341155.6406 VDWAALS = 229660.6735 EELEC = -2878475.1935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 92848.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644213.2806 EKtot = 487265.6908 EPtot = -2131478.9714 BOND = 20480.1629 ANGLE = 54418.3372 DIHED = 76333.2589 1-4 NB = 25158.3876 1-4 EEL = 341154.6707 VDWAALS = 229970.9425 EELEC = -2878994.7314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 92849.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644219.3424 EKtot = 487575.1245 EPtot = -2131794.4669 BOND = 20335.2325 ANGLE = 54264.5384 DIHED = 76049.5549 1-4 NB = 25330.5486 1-4 EEL = 341422.2584 VDWAALS = 230081.5626 EELEC = -2879278.1622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 92850.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644220.0222 EKtot = 487204.8789 EPtot = -2131424.9011 BOND = 20397.6465 ANGLE = 54163.8433 DIHED = 76294.4053 1-4 NB = 25229.2482 1-4 EEL = 341332.8491 VDWAALS = 228898.5126 EELEC = -2877741.4062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 92851.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644222.0733 EKtot = 487908.6224 EPtot = -2132130.6958 BOND = 20149.3532 ANGLE = 54049.0097 DIHED = 76329.5325 1-4 NB = 25305.1602 1-4 EEL = 341537.9287 VDWAALS = 230422.9822 EELEC = -2879924.6623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 92852.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644217.0446 EKtot = 487957.7371 EPtot = -2132174.7818 BOND = 20383.0188 ANGLE = 54045.0839 DIHED = 76160.3773 1-4 NB = 25246.4208 1-4 EEL = 341309.1439 VDWAALS = 229240.6332 EELEC = -2878559.4597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 92853.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644220.2059 EKtot = 487388.9580 EPtot = -2131609.1639 BOND = 20287.1448 ANGLE = 54280.9049 DIHED = 76445.6414 1-4 NB = 25201.2830 1-4 EEL = 341232.4389 VDWAALS = 230148.9289 EELEC = -2879205.5058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 92854.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644220.7660 EKtot = 487420.7519 EPtot = -2131641.5179 BOND = 20483.4962 ANGLE = 54084.1570 DIHED = 76315.3030 1-4 NB = 25326.7095 1-4 EEL = 341061.1889 VDWAALS = 229237.5666 EELEC = -2878149.9390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 92855.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644212.6992 EKtot = 487577.2850 EPtot = -2131789.9842 BOND = 20425.8960 ANGLE = 54460.7328 DIHED = 76138.3802 1-4 NB = 25365.7895 1-4 EEL = 341216.0874 VDWAALS = 230189.4984 EELEC = -2879586.3685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 92856.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644216.7695 EKtot = 487443.7329 EPtot = -2131660.5024 BOND = 20582.3111 ANGLE = 54373.1212 DIHED = 76221.2809 1-4 NB = 25189.7901 1-4 EEL = 341190.3272 VDWAALS = 230595.4234 EELEC = -2879812.7562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 92857.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644219.8337 EKtot = 487407.3384 EPtot = -2131627.1721 BOND = 20361.3234 ANGLE = 54114.6575 DIHED = 76418.5408 1-4 NB = 25202.3127 1-4 EEL = 340999.5392 VDWAALS = 229580.0892 EELEC = -2878303.6349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 92858.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644218.1317 EKtot = 487717.7791 EPtot = -2131935.9108 BOND = 20471.4731 ANGLE = 54203.6066 DIHED = 76378.2869 1-4 NB = 25320.9679 1-4 EEL = 340964.2324 VDWAALS = 230227.9662 EELEC = -2879502.4438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 92859.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644216.9545 EKtot = 487530.9624 EPtot = -2131747.9170 BOND = 20435.7920 ANGLE = 54320.6265 DIHED = 76368.3319 1-4 NB = 25287.3307 1-4 EEL = 341205.8722 VDWAALS = 230568.3748 EELEC = -2879934.2450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 92860.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644215.3912 EKtot = 488520.1806 EPtot = -2132735.5718 BOND = 20699.2234 ANGLE = 54003.4942 DIHED = 76184.7515 1-4 NB = 25193.2566 1-4 EEL = 341115.5242 VDWAALS = 230603.5635 EELEC = -2880535.3851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 92861.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644218.2286 EKtot = 487417.2569 EPtot = -2131635.4855 BOND = 20417.9870 ANGLE = 54072.3079 DIHED = 76094.1179 1-4 NB = 25355.8828 1-4 EEL = 341438.3146 VDWAALS = 231004.1564 EELEC = -2880018.2521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 92862.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644214.9908 EKtot = 488229.6319 EPtot = -2132444.6227 BOND = 20506.1775 ANGLE = 54595.8681 DIHED = 76326.4355 1-4 NB = 25217.5831 1-4 EEL = 341138.4896 VDWAALS = 229569.9389 EELEC = -2879799.1154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 92863.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644217.8859 EKtot = 487429.8154 EPtot = -2131647.7014 BOND = 20335.5006 ANGLE = 54287.3570 DIHED = 76139.2581 1-4 NB = 25168.7862 1-4 EEL = 341021.7218 VDWAALS = 229708.3619 EELEC = -2878308.6869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 92864.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644218.2826 EKtot = 487573.3561 EPtot = -2131791.6386 BOND = 20558.7565 ANGLE = 54360.6682 DIHED = 76018.2529 1-4 NB = 25329.5434 1-4 EEL = 341535.3078 VDWAALS = 230211.1764 EELEC = -2879805.3438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 92865.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644222.8309 EKtot = 488316.7573 EPtot = -2132539.5882 BOND = 20351.2660 ANGLE = 54350.1606 DIHED = 76340.1651 1-4 NB = 25377.9813 1-4 EEL = 341184.1674 VDWAALS = 230703.8294 EELEC = -2880847.1579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 92866.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644223.2324 EKtot = 488578.4752 EPtot = -2132801.7076 BOND = 20331.7853 ANGLE = 54316.2404 DIHED = 76148.5526 1-4 NB = 25298.7703 1-4 EEL = 341380.3615 VDWAALS = 231053.9375 EELEC = -2881331.3552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 92867.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644223.3576 EKtot = 488551.4620 EPtot = -2132774.8196 BOND = 20385.4232 ANGLE = 54241.9820 DIHED = 76183.0995 1-4 NB = 25266.8892 1-4 EEL = 341287.7304 VDWAALS = 229732.5674 EELEC = -2879872.5112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 92868.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644220.2959 EKtot = 487082.9353 EPtot = -2131303.2312 BOND = 20536.4602 ANGLE = 54350.0541 DIHED = 76366.5243 1-4 NB = 25286.3126 1-4 EEL = 341326.7316 VDWAALS = 231532.7634 EELEC = -2880702.0773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 92869.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644216.3666 EKtot = 487855.3132 EPtot = -2132071.6798 BOND = 20660.6677 ANGLE = 54370.5446 DIHED = 76213.2551 1-4 NB = 25255.5879 1-4 EEL = 341073.7247 VDWAALS = 230378.2617 EELEC = -2880023.7214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 92870.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644216.3348 EKtot = 487751.7259 EPtot = -2131968.0607 BOND = 20315.6674 ANGLE = 54425.2769 DIHED = 76101.5998 1-4 NB = 25260.5966 1-4 EEL = 340903.6288 VDWAALS = 230350.1476 EELEC = -2879324.9777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 92871.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644218.5885 EKtot = 488231.3489 EPtot = -2132449.9375 BOND = 20375.7477 ANGLE = 54233.3178 DIHED = 76285.2612 1-4 NB = 25249.7572 1-4 EEL = 341030.5016 VDWAALS = 230728.5877 EELEC = -2880353.1108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 92872.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644219.4184 EKtot = 488083.3324 EPtot = -2132302.7507 BOND = 20296.5254 ANGLE = 54184.0638 DIHED = 76116.4732 1-4 NB = 25272.6345 1-4 EEL = 341274.3825 VDWAALS = 229401.5889 EELEC = -2878848.4189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 92873.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644220.1901 EKtot = 487982.4930 EPtot = -2132202.6831 BOND = 20266.3056 ANGLE = 54127.9097 DIHED = 76176.9915 1-4 NB = 25274.3699 1-4 EEL = 341202.4452 VDWAALS = 231113.6664 EELEC = -2880364.3714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 92874.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644216.4521 EKtot = 487912.1861 EPtot = -2132128.6381 BOND = 20396.7608 ANGLE = 54253.4995 DIHED = 76225.4179 1-4 NB = 25256.5146 1-4 EEL = 341079.3105 VDWAALS = 228817.5481 EELEC = -2878157.6895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 92875.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644219.4874 EKtot = 487463.9711 EPtot = -2131683.4585 BOND = 20357.6431 ANGLE = 54255.4447 DIHED = 76099.1125 1-4 NB = 25145.6878 1-4 EEL = 341247.9398 VDWAALS = 230910.5993 EELEC = -2879699.8858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 92876.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644221.9171 EKtot = 487845.5764 EPtot = -2132067.4936 BOND = 20214.5008 ANGLE = 54442.4539 DIHED = 76269.7724 1-4 NB = 25242.1920 1-4 EEL = 341025.0733 VDWAALS = 230119.9654 EELEC = -2879381.4514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 92877.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644215.0276 EKtot = 487686.2556 EPtot = -2131901.2832 BOND = 20375.3549 ANGLE = 54154.3375 DIHED = 76149.6822 1-4 NB = 25251.9362 1-4 EEL = 341265.4555 VDWAALS = 229879.6516 EELEC = -2878977.7011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 92878.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644217.1486 EKtot = 487801.5936 EPtot = -2132018.7422 BOND = 20316.5214 ANGLE = 54286.4162 DIHED = 76167.4563 1-4 NB = 25189.3873 1-4 EEL = 341245.3306 VDWAALS = 230675.0804 EELEC = -2879898.9344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 92879.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644218.8597 EKtot = 488190.1910 EPtot = -2132409.0506 BOND = 20462.6831 ANGLE = 54103.2882 DIHED = 76154.7957 1-4 NB = 25113.8768 1-4 EEL = 341414.5860 VDWAALS = 229772.5777 EELEC = -2879430.8581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 92880.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644220.3897 EKtot = 488370.8274 EPtot = -2132591.2172 BOND = 20329.6400 ANGLE = 54222.6939 DIHED = 76132.8254 1-4 NB = 25395.9643 1-4 EEL = 341572.0072 VDWAALS = 229952.7764 EELEC = -2880197.1244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 92881.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644211.3958 EKtot = 487574.9889 EPtot = -2131786.3846 BOND = 20550.9305 ANGLE = 54291.6521 DIHED = 76011.1579 1-4 NB = 25237.1346 1-4 EEL = 341404.8634 VDWAALS = 230020.7109 EELEC = -2879302.8341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 92882.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644222.3893 EKtot = 487495.9278 EPtot = -2131718.3171 BOND = 20535.6960 ANGLE = 54261.4936 DIHED = 76288.3026 1-4 NB = 25336.0355 1-4 EEL = 341474.9591 VDWAALS = 230459.5244 EELEC = -2880074.3282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 92883.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644216.3251 EKtot = 487858.7042 EPtot = -2132075.0293 BOND = 20585.1066 ANGLE = 54606.2540 DIHED = 76239.5954 1-4 NB = 25236.8856 1-4 EEL = 340845.2199 VDWAALS = 229575.6265 EELEC = -2879163.7173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 92884.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644220.9747 EKtot = 488084.2303 EPtot = -2132305.2051 BOND = 20500.2574 ANGLE = 54112.7396 DIHED = 76143.0603 1-4 NB = 25250.1792 1-4 EEL = 341408.0551 VDWAALS = 229722.8787 EELEC = -2879442.3754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 92885.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644220.2566 EKtot = 488255.0473 EPtot = -2132475.3039 BOND = 20105.4866 ANGLE = 54221.1695 DIHED = 76216.6192 1-4 NB = 25392.3056 1-4 EEL = 341490.7421 VDWAALS = 231090.5336 EELEC = -2880992.1605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 92886.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644220.1830 EKtot = 487713.9382 EPtot = -2131934.1213 BOND = 20468.8083 ANGLE = 54204.3408 DIHED = 76227.3441 1-4 NB = 25321.7209 1-4 EEL = 341585.7631 VDWAALS = 230903.3817 EELEC = -2880645.4802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 92887.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644219.1059 EKtot = 487854.7632 EPtot = -2132073.8690 BOND = 20650.0167 ANGLE = 54250.7907 DIHED = 76071.8921 1-4 NB = 25271.6199 1-4 EEL = 341163.4559 VDWAALS = 231219.2222 EELEC = -2880700.8666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 92888.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644222.0241 EKtot = 487643.5029 EPtot = -2131865.5271 BOND = 20597.0867 ANGLE = 54287.3986 DIHED = 76100.5634 1-4 NB = 25231.3880 1-4 EEL = 341127.9654 VDWAALS = 230565.1247 EELEC = -2879775.0539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 92889.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644215.0621 EKtot = 487322.8145 EPtot = -2131537.8766 BOND = 20742.1436 ANGLE = 54367.5026 DIHED = 76163.5639 1-4 NB = 25249.5280 1-4 EEL = 341377.4162 VDWAALS = 230748.2909 EELEC = -2880186.3219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 92890.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644223.5886 EKtot = 488149.0420 EPtot = -2132372.6306 BOND = 20364.7039 ANGLE = 54072.5264 DIHED = 76142.4581 1-4 NB = 25248.6019 1-4 EEL = 341155.4836 VDWAALS = 231189.2481 EELEC = -2880545.6527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 92891.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644218.6605 EKtot = 488158.2222 EPtot = -2132376.8826 BOND = 20218.0682 ANGLE = 54253.4600 DIHED = 76128.2338 1-4 NB = 25355.4798 1-4 EEL = 341465.7575 VDWAALS = 231453.5622 EELEC = -2881251.4442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 92892.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644219.1336 EKtot = 487820.4503 EPtot = -2132039.5839 BOND = 20472.1312 ANGLE = 54383.5417 DIHED = 76221.3098 1-4 NB = 25222.2603 1-4 EEL = 341264.7921 VDWAALS = 229129.3592 EELEC = -2878732.9783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 92893.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644215.3866 EKtot = 487335.3767 EPtot = -2131550.7634 BOND = 20284.1187 ANGLE = 54377.6386 DIHED = 76112.8693 1-4 NB = 25258.3751 1-4 EEL = 341470.5759 VDWAALS = 230382.7834 EELEC = -2879437.1245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 92894.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644219.5956 EKtot = 487819.9552 EPtot = -2132039.5508 BOND = 20492.7647 ANGLE = 54169.9874 DIHED = 76079.2668 1-4 NB = 25197.1782 1-4 EEL = 341427.4392 VDWAALS = 229970.6968 EELEC = -2879376.8839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 92895.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644217.0575 EKtot = 487841.2725 EPtot = -2132058.3300 BOND = 20430.5144 ANGLE = 54144.3203 DIHED = 76100.0010 1-4 NB = 25262.8351 1-4 EEL = 341151.0261 VDWAALS = 229822.6353 EELEC = -2878969.6622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 92896.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644213.3031 EKtot = 487722.2855 EPtot = -2131935.5886 BOND = 20490.9700 ANGLE = 54370.9920 DIHED = 76082.2003 1-4 NB = 25297.8890 1-4 EEL = 341322.4348 VDWAALS = 229757.6092 EELEC = -2879257.6839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 92897.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644220.2892 EKtot = 487319.7103 EPtot = -2131539.9995 BOND = 20255.4322 ANGLE = 54254.8148 DIHED = 76206.1215 1-4 NB = 25174.8917 1-4 EEL = 341113.2352 VDWAALS = 229258.8427 EELEC = -2877803.3376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 92898.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644216.4641 EKtot = 487690.0679 EPtot = -2131906.5320 BOND = 20386.9304 ANGLE = 54120.1539 DIHED = 76112.3837 1-4 NB = 25261.2586 1-4 EEL = 341416.9810 VDWAALS = 230127.9967 EELEC = -2879332.2363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 92899.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644221.1881 EKtot = 487336.5751 EPtot = -2131557.7632 BOND = 20356.1819 ANGLE = 54264.6629 DIHED = 76345.8997 1-4 NB = 25255.8268 1-4 EEL = 341213.3479 VDWAALS = 230730.3237 EELEC = -2879724.0061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 92900.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644225.9978 EKtot = 487915.0997 EPtot = -2132141.0976 BOND = 20565.5415 ANGLE = 54199.2190 DIHED = 76106.6712 1-4 NB = 25309.3458 1-4 EEL = 341327.6251 VDWAALS = 229276.2274 EELEC = -2878925.7276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4328E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 92900.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644222.6939 EKtot = 487865.4507 EPtot = -2132088.1446 BOND = 20451.0031 ANGLE = 54291.0224 DIHED = 76220.8839 1-4 NB = 25278.5989 1-4 EEL = 341315.0632 VDWAALS = 230535.3425 EELEC = -2880180.0586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 92900.000 TEMP(K) = 0.27 PRESS = 0.0 Etot = 4.0740 EKtot = 415.4501 EPtot = 416.6205 BOND = 123.9682 ANGLE = 183.6208 DIHED = 97.6852 1-4 NB = 73.5101 1-4 EEL = 168.3058 VDWAALS = 743.0374 EELEC = 965.2780 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 4.4024 Ewald error estimate: 0.1870E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 10680.62 23.89 | Nonbond 31937.44 71.44 | Bond 12.35 0.03 | Angle 95.23 0.21 | Dihedral 389.43 0.87 | Shake 805.32 1.80 | RunMD 784.95 1.76 | Other 0.61 0.00 | ------------------------------ | Total 44705.95 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4156.01 9.30 | Build List 1408.62 3.15 | --------------------------------- | Total 5564.63 12.45 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16442.65 36.78 | Exclude Masked 475.46 1.06 | Other 1473.84 3.30 | --------------------------------- | Total 18391.94 41.14 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 503.29 1.13 | Grid Charges 546.96 1.22 | Scalar Sum 1982.28 4.43 | Gradient Sum 946.35 2.12 | FFT 3778.25 8.45 | --------------------------------- | Total 7757.13 17.35 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 208.67 0.47 | Image Reassign 14.11 0.03 | FFT Reassign 0.58 0.00 | ------------------------------------ | Total 223.36 0.50 | Master Setup CPU time: 5.91 seconds | Master NonSetup CPU time: 46749.41 seconds | Master Total CPU time: 46755.32 seconds 12.99 hours | Master Setup wall time: 6 seconds | Master NonSetup wall time: 46836 seconds | Master Total wall time: 46842 seconds 13.01 hours