------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 12/10/2008 at 17:43:04 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp320_prod53.out | INPCRD: 116_1XCK_apo_temp320_prod52.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp320_prod53.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp320_prod53.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 = 77900.000 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) = 77901.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644458.2125 EKtot = 487468.5955 EPtot = -2131926.8081 BOND = 20502.0016 ANGLE = 54566.7873 DIHED = 76219.3353 1-4 NB = 25228.9947 1-4 EEL = 341077.2934 VDWAALS = 229972.0619 EELEC = -2879493.2822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 77902.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644457.4633 EKtot = 487715.3353 EPtot = -2132172.7987 BOND = 20533.8250 ANGLE = 54401.9005 DIHED = 76277.5140 1-4 NB = 25249.2580 1-4 EEL = 341299.1803 VDWAALS = 230805.6524 EELEC = -2880740.1288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 77903.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -1644457.5412 EKtot = 486939.4143 EPtot = -2131396.9555 BOND = 20512.9638 ANGLE = 54343.1771 DIHED = 76285.5220 1-4 NB = 25290.7180 1-4 EEL = 341193.0014 VDWAALS = 230646.9960 EELEC = -2879669.3338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 77904.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644466.0502 EKtot = 487284.8557 EPtot = -2131750.9058 BOND = 20555.5384 ANGLE = 54394.3216 DIHED = 76241.1229 1-4 NB = 25337.5321 1-4 EEL = 341006.7162 VDWAALS = 230955.7904 EELEC = -2880241.9275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 77905.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644463.5036 EKtot = 488255.3426 EPtot = -2132718.8462 BOND = 20562.2242 ANGLE = 54223.1920 DIHED = 76376.4580 1-4 NB = 25212.6046 1-4 EEL = 341101.2562 VDWAALS = 231078.9269 EELEC = -2881273.5081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 77906.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644470.4227 EKtot = 488111.0001 EPtot = -2132581.4228 BOND = 20381.8579 ANGLE = 54206.2251 DIHED = 76142.5399 1-4 NB = 25428.8363 1-4 EEL = 341170.7604 VDWAALS = 231594.7196 EELEC = -2881506.3621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 77907.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644472.9916 EKtot = 488211.6067 EPtot = -2132684.5983 BOND = 20521.3489 ANGLE = 54364.1879 DIHED = 76299.0939 1-4 NB = 25104.4362 1-4 EEL = 340916.9666 VDWAALS = 230208.2725 EELEC = -2880098.9043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 77908.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644458.8050 EKtot = 487812.8941 EPtot = -2132271.6991 BOND = 20630.7138 ANGLE = 54298.7402 DIHED = 76240.1817 1-4 NB = 25238.4835 1-4 EEL = 340983.9601 VDWAALS = 231112.6641 EELEC = -2880776.4425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 77909.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644462.4851 EKtot = 487825.5306 EPtot = -2132288.0157 BOND = 20504.9797 ANGLE = 54271.1036 DIHED = 76331.5894 1-4 NB = 25250.4072 1-4 EEL = 340988.1083 VDWAALS = 229771.0661 EELEC = -2879405.2702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 77910.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644465.9614 EKtot = 488453.5265 EPtot = -2132919.4878 BOND = 20447.8311 ANGLE = 54204.3633 DIHED = 76317.4915 1-4 NB = 25205.3165 1-4 EEL = 341145.1071 VDWAALS = 229754.5358 EELEC = -2879994.1330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 77911.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644458.1921 EKtot = 487604.6677 EPtot = -2132062.8598 BOND = 20408.8259 ANGLE = 54386.6659 DIHED = 76116.3797 1-4 NB = 25264.6723 1-4 EEL = 341271.2128 VDWAALS = 230097.4082 EELEC = -2879608.0245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 77912.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644464.1728 EKtot = 487652.2685 EPtot = -2132116.4413 BOND = 20504.9351 ANGLE = 54456.8101 DIHED = 76069.1793 1-4 NB = 25383.4216 1-4 EEL = 341293.8345 VDWAALS = 230590.0161 EELEC = -2880414.6379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 77913.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644467.2109 EKtot = 488046.4950 EPtot = -2132513.7058 BOND = 20571.8793 ANGLE = 54607.8775 DIHED = 76286.6846 1-4 NB = 25350.8404 1-4 EEL = 341273.6644 VDWAALS = 230997.5018 EELEC = -2881602.1537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 77914.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644466.3017 EKtot = 488015.1356 EPtot = -2132481.4373 BOND = 20549.1115 ANGLE = 54635.7846 DIHED = 76187.7199 1-4 NB = 25240.3663 1-4 EEL = 341166.8192 VDWAALS = 230208.8255 EELEC = -2880470.0643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 77915.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644465.2267 EKtot = 488124.7117 EPtot = -2132589.9384 BOND = 20243.4680 ANGLE = 54675.5184 DIHED = 76244.4846 1-4 NB = 25206.0015 1-4 EEL = 341225.6705 VDWAALS = 229897.4341 EELEC = -2880082.5155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 77916.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644469.4010 EKtot = 487881.3880 EPtot = -2132350.7890 BOND = 20454.3267 ANGLE = 54498.7520 DIHED = 76153.9710 1-4 NB = 25298.7986 1-4 EEL = 340944.9019 VDWAALS = 229559.6117 EELEC = -2879261.1508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 77917.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -1644466.3315 EKtot = 486942.8953 EPtot = -2131409.2269 BOND = 20665.7916 ANGLE = 54582.6296 DIHED = 76158.7061 1-4 NB = 25282.2958 1-4 EEL = 340971.0706 VDWAALS = 231103.7463 EELEC = -2880173.4669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 77918.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644466.2643 EKtot = 487331.8845 EPtot = -2131798.1489 BOND = 20495.4855 ANGLE = 54569.0737 DIHED = 76092.9949 1-4 NB = 25321.1219 1-4 EEL = 341248.9210 VDWAALS = 229954.7917 EELEC = -2879480.5376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 77919.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644462.3163 EKtot = 487883.3229 EPtot = -2132345.6392 BOND = 20536.5183 ANGLE = 54307.5582 DIHED = 76389.7560 1-4 NB = 25342.4291 1-4 EEL = 341485.7152 VDWAALS = 230504.8377 EELEC = -2880912.4538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 77920.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644462.3434 EKtot = 488230.5179 EPtot = -2132692.8614 BOND = 20603.1199 ANGLE = 54230.2764 DIHED = 76152.4059 1-4 NB = 25238.9203 1-4 EEL = 341232.8804 VDWAALS = 232680.9501 EELEC = -2882831.4144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 77921.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644466.3660 EKtot = 487900.7513 EPtot = -2132367.1174 BOND = 20408.3842 ANGLE = 54075.4397 DIHED = 76280.1283 1-4 NB = 25288.1819 1-4 EEL = 341128.4520 VDWAALS = 230867.5530 EELEC = -2880415.2565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 77922.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644463.3537 EKtot = 487506.3477 EPtot = -2131969.7014 BOND = 20627.1861 ANGLE = 54349.8298 DIHED = 76238.7306 1-4 NB = 25160.8401 1-4 EEL = 341081.3236 VDWAALS = 231041.3652 EELEC = -2880468.9769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 77923.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644462.0086 EKtot = 487763.7120 EPtot = -2132225.7206 BOND = 20524.6300 ANGLE = 54668.0663 DIHED = 76142.9563 1-4 NB = 25308.6968 1-4 EEL = 341076.6121 VDWAALS = 229692.0163 EELEC = -2879638.6984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 77924.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644467.3677 EKtot = 488025.0630 EPtot = -2132492.4307 BOND = 20401.1425 ANGLE = 54302.4468 DIHED = 76329.9773 1-4 NB = 25371.8954 1-4 EEL = 341443.1479 VDWAALS = 230224.2075 EELEC = -2880565.2480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 77925.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644464.7436 EKtot = 487827.2971 EPtot = -2132292.0407 BOND = 20525.4127 ANGLE = 54267.2044 DIHED = 76239.0593 1-4 NB = 25223.7866 1-4 EEL = 341079.0752 VDWAALS = 230284.8650 EELEC = -2879911.4439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 77926.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644467.1123 EKtot = 487479.6826 EPtot = -2131946.7950 BOND = 20648.9357 ANGLE = 54333.1596 DIHED = 76180.3029 1-4 NB = 25234.2903 1-4 EEL = 341066.3411 VDWAALS = 229890.7725 EELEC = -2879300.5970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 77927.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644460.4725 EKtot = 487901.5426 EPtot = -2132362.0152 BOND = 20544.1652 ANGLE = 54344.7981 DIHED = 76070.4302 1-4 NB = 25330.2694 1-4 EEL = 341569.5727 VDWAALS = 229450.2651 EELEC = -2879671.5158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 77928.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644460.2659 EKtot = 488395.0841 EPtot = -2132855.3500 BOND = 20608.3931 ANGLE = 54382.1260 DIHED = 76169.5708 1-4 NB = 25319.8249 1-4 EEL = 341408.4413 VDWAALS = 230280.7663 EELEC = -2881024.4724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 77929.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644457.4628 EKtot = 487329.4661 EPtot = -2131786.9289 BOND = 20525.8181 ANGLE = 54609.2722 DIHED = 76255.1270 1-4 NB = 25152.5661 1-4 EEL = 341105.9212 VDWAALS = 229696.4580 EELEC = -2879132.0915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 77930.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644463.6710 EKtot = 487553.0821 EPtot = -2132016.7532 BOND = 20479.9204 ANGLE = 54387.5215 DIHED = 76225.3554 1-4 NB = 25228.9408 1-4 EEL = 341070.2935 VDWAALS = 230205.2403 EELEC = -2879614.0251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 77931.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644462.4330 EKtot = 487451.6721 EPtot = -2131914.1051 BOND = 20491.6224 ANGLE = 54641.3462 DIHED = 76147.6663 1-4 NB = 25353.3775 1-4 EEL = 341207.3817 VDWAALS = 229781.9302 EELEC = -2879537.4294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 77932.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644465.1540 EKtot = 487616.1573 EPtot = -2132081.3113 BOND = 20298.5497 ANGLE = 54713.9693 DIHED = 76303.9768 1-4 NB = 25366.7767 1-4 EEL = 341440.3541 VDWAALS = 230823.7559 EELEC = -2881028.6937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 77933.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644464.2023 EKtot = 487749.8679 EPtot = -2132214.0701 BOND = 20473.5974 ANGLE = 54463.6166 DIHED = 76249.5996 1-4 NB = 25244.7253 1-4 EEL = 341132.3713 VDWAALS = 229277.0812 EELEC = -2879055.0616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 77934.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644469.6257 EKtot = 487987.5237 EPtot = -2132457.1494 BOND = 20501.7516 ANGLE = 54055.7724 DIHED = 76170.0625 1-4 NB = 25312.9793 1-4 EEL = 341286.5520 VDWAALS = 231060.6328 EELEC = -2880844.9001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 77935.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644460.6892 EKtot = 487552.6421 EPtot = -2132013.3313 BOND = 20520.6173 ANGLE = 54461.4447 DIHED = 76189.5992 1-4 NB = 25340.1726 1-4 EEL = 341155.4212 VDWAALS = 230025.3154 EELEC = -2879705.9017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 77936.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644466.2135 EKtot = 487719.6260 EPtot = -2132185.8395 BOND = 20350.8116 ANGLE = 54265.4684 DIHED = 76091.1523 1-4 NB = 25219.3041 1-4 EEL = 341089.6374 VDWAALS = 230608.4632 EELEC = -2879810.6766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 77937.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644457.0118 EKtot = 487403.6839 EPtot = -2131860.6957 BOND = 20746.9079 ANGLE = 54324.0014 DIHED = 76091.7169 1-4 NB = 25205.1393 1-4 EEL = 341335.8031 VDWAALS = 229531.8622 EELEC = -2879096.1265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 77938.000 TEMP(K) = 319.50 PRESS = 0.0 Etot = -1644462.1659 EKtot = 488749.3180 EPtot = -2133211.4839 BOND = 20519.9818 ANGLE = 54351.3743 DIHED = 76266.1767 1-4 NB = 25346.4819 1-4 EEL = 341304.6976 VDWAALS = 231156.3018 EELEC = -2882156.4980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 77939.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644459.4918 EKtot = 487854.1207 EPtot = -2132313.6124 BOND = 20616.8042 ANGLE = 54590.0430 DIHED = 76127.5580 1-4 NB = 25278.9079 1-4 EEL = 341497.6317 VDWAALS = 230549.1194 EELEC = -2880973.6766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 77940.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644466.7509 EKtot = 488310.9268 EPtot = -2132777.6777 BOND = 20503.9709 ANGLE = 54199.2145 DIHED = 76126.0982 1-4 NB = 25256.1221 1-4 EEL = 341481.9723 VDWAALS = 230497.9978 EELEC = -2880843.0533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 77941.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644455.3627 EKtot = 487251.4403 EPtot = -2131706.8030 BOND = 20490.4969 ANGLE = 54541.1731 DIHED = 76301.7784 1-4 NB = 25227.0935 1-4 EEL = 341032.2815 VDWAALS = 230096.6926 EELEC = -2879396.3190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 77942.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644463.8119 EKtot = 488349.2938 EPtot = -2132813.1058 BOND = 20576.1919 ANGLE = 54464.8934 DIHED = 76095.0874 1-4 NB = 25191.2921 1-4 EEL = 341100.3697 VDWAALS = 230354.2432 EELEC = -2880595.1835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 77943.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644466.2670 EKtot = 488600.6932 EPtot = -2133066.9602 BOND = 20576.9150 ANGLE = 54015.7916 DIHED = 75955.0628 1-4 NB = 25239.7729 1-4 EEL = 341228.6905 VDWAALS = 231417.8467 EELEC = -2881501.0398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 77944.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644460.3331 EKtot = 488374.5089 EPtot = -2132834.8420 BOND = 20514.9339 ANGLE = 54025.0191 DIHED = 76321.0540 1-4 NB = 25337.4726 1-4 EEL = 341435.9351 VDWAALS = 230284.3015 EELEC = -2880753.5581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 77945.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644466.9932 EKtot = 488543.6271 EPtot = -2133010.6203 BOND = 20383.6794 ANGLE = 54222.3079 DIHED = 76119.4685 1-4 NB = 25263.5909 1-4 EEL = 341269.3703 VDWAALS = 232132.1397 EELEC = -2882401.1770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 77946.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644465.2719 EKtot = 488022.4215 EPtot = -2132487.6935 BOND = 20430.8784 ANGLE = 53854.1457 DIHED = 76161.7700 1-4 NB = 25366.3671 1-4 EEL = 341526.7794 VDWAALS = 230304.1996 EELEC = -2880131.8336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 77947.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644465.1920 EKtot = 488074.3479 EPtot = -2132539.5400 BOND = 20374.1231 ANGLE = 54102.0813 DIHED = 76321.4089 1-4 NB = 25375.4847 1-4 EEL = 341643.4499 VDWAALS = 229941.7662 EELEC = -2880297.8540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 77948.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644464.6888 EKtot = 487573.0508 EPtot = -2132037.7396 BOND = 20250.9648 ANGLE = 54417.9196 DIHED = 76382.8325 1-4 NB = 25278.6692 1-4 EEL = 341207.5307 VDWAALS = 229772.4008 EELEC = -2879348.0573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 77949.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644460.3216 EKtot = 487632.0529 EPtot = -2132092.3744 BOND = 20383.3956 ANGLE = 54233.4678 DIHED = 76345.7407 1-4 NB = 25257.8321 1-4 EEL = 341127.8726 VDWAALS = 231671.2901 EELEC = -2881111.9734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 77950.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644457.3660 EKtot = 487441.4024 EPtot = -2131898.7684 BOND = 20409.5652 ANGLE = 54429.0324 DIHED = 76308.3036 1-4 NB = 25273.8472 1-4 EEL = 341186.0776 VDWAALS = 228889.3394 EELEC = -2878394.9340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 77951.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644461.9870 EKtot = 487664.6116 EPtot = -2132126.5986 BOND = 20562.5434 ANGLE = 54411.8869 DIHED = 76257.5463 1-4 NB = 25162.5304 1-4 EEL = 341055.9162 VDWAALS = 231619.2848 EELEC = -2881196.3066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 77952.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644464.6765 EKtot = 487467.4749 EPtot = -2131932.1514 BOND = 20547.3061 ANGLE = 54209.3859 DIHED = 76123.3686 1-4 NB = 25255.2057 1-4 EEL = 341194.1656 VDWAALS = 230898.1028 EELEC = -2880159.6861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 77953.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644465.4569 EKtot = 487813.9916 EPtot = -2132279.4485 BOND = 20621.0730 ANGLE = 54213.2916 DIHED = 76265.4414 1-4 NB = 25262.3568 1-4 EEL = 341510.7405 VDWAALS = 230946.7107 EELEC = -2881099.0625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 77954.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644461.8447 EKtot = 487812.6873 EPtot = -2132274.5320 BOND = 20580.7508 ANGLE = 54430.3154 DIHED = 76394.8888 1-4 NB = 25275.1478 1-4 EEL = 341025.6582 VDWAALS = 231642.1215 EELEC = -2881623.4145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4281E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 77955.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644468.7712 EKtot = 487974.1772 EPtot = -2132442.9484 BOND = 20552.9571 ANGLE = 54488.8440 DIHED = 76409.7201 1-4 NB = 25253.6740 1-4 EEL = 341100.6244 VDWAALS = 231722.1558 EELEC = -2881970.9239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 77956.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644464.0546 EKtot = 487783.6493 EPtot = -2132247.7040 BOND = 20594.7173 ANGLE = 54616.0919 DIHED = 76399.5476 1-4 NB = 25222.1716 1-4 EEL = 341148.8279 VDWAALS = 230751.5236 EELEC = -2880980.5839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 77957.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644464.7506 EKtot = 487413.6927 EPtot = -2131878.4433 BOND = 20499.3123 ANGLE = 54338.8662 DIHED = 76200.6466 1-4 NB = 25199.5803 1-4 EEL = 341273.8565 VDWAALS = 230530.5759 EELEC = -2879921.2811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 77958.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644461.5538 EKtot = 487237.2187 EPtot = -2131698.7725 BOND = 20371.8173 ANGLE = 54217.2217 DIHED = 76257.5932 1-4 NB = 25377.3544 1-4 EEL = 341473.6805 VDWAALS = 230184.4394 EELEC = -2879580.8790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 77959.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644460.4228 EKtot = 487618.7173 EPtot = -2132079.1401 BOND = 20553.6526 ANGLE = 54352.8312 DIHED = 76335.4618 1-4 NB = 25337.6699 1-4 EEL = 341355.7203 VDWAALS = 230659.8454 EELEC = -2880674.3213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 77960.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644464.5090 EKtot = 487639.7656 EPtot = -2132104.2746 BOND = 20642.0156 ANGLE = 54351.2306 DIHED = 76351.1733 1-4 NB = 25193.9850 1-4 EEL = 341160.9214 VDWAALS = 229729.7708 EELEC = -2879533.3713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 77961.000 TEMP(K) = 319.43 PRESS = 0.0 Etot = -1644465.6988 EKtot = 488638.6260 EPtot = -2133104.3248 BOND = 20283.0199 ANGLE = 54525.7286 DIHED = 76096.9281 1-4 NB = 25321.4705 1-4 EEL = 341349.5336 VDWAALS = 231133.1581 EELEC = -2881814.1635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 77962.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644462.2484 EKtot = 487441.7519 EPtot = -2131904.0003 BOND = 20383.6268 ANGLE = 54358.8730 DIHED = 76299.1511 1-4 NB = 25320.2859 1-4 EEL = 341333.1492 VDWAALS = 230820.2685 EELEC = -2880419.3548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 77963.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644466.6720 EKtot = 488310.7329 EPtot = -2132777.4049 BOND = 20297.0984 ANGLE = 54380.8938 DIHED = 76388.8698 1-4 NB = 25253.3044 1-4 EEL = 341305.7921 VDWAALS = 231110.6895 EELEC = -2881514.0530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 77964.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644464.6970 EKtot = 487346.3037 EPtot = -2131811.0006 BOND = 20583.0393 ANGLE = 54257.0062 DIHED = 76221.3611 1-4 NB = 25231.2499 1-4 EEL = 340978.8200 VDWAALS = 231523.4621 EELEC = -2880605.9392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 77965.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644465.3886 EKtot = 488082.9636 EPtot = -2132548.3522 BOND = 20471.9251 ANGLE = 54110.1689 DIHED = 76354.2327 1-4 NB = 25284.0982 1-4 EEL = 341211.1541 VDWAALS = 231334.3441 EELEC = -2881314.2753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 77966.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644456.7805 EKtot = 487274.5480 EPtot = -2131731.3285 BOND = 20411.7818 ANGLE = 54530.5854 DIHED = 76290.8983 1-4 NB = 25227.2946 1-4 EEL = 341300.3156 VDWAALS = 231723.9677 EELEC = -2881216.1720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 77967.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644456.5750 EKtot = 487978.5415 EPtot = -2132435.1165 BOND = 20390.6442 ANGLE = 54296.7011 DIHED = 76289.7361 1-4 NB = 25333.0840 1-4 EEL = 341499.4623 VDWAALS = 229821.6690 EELEC = -2880066.4130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 77968.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644461.9571 EKtot = 487576.3462 EPtot = -2132038.3032 BOND = 20321.2414 ANGLE = 54360.4082 DIHED = 76222.7435 1-4 NB = 25362.0161 1-4 EEL = 341255.2951 VDWAALS = 231254.1541 EELEC = -2880814.1616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 77969.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644455.5307 EKtot = 487274.7649 EPtot = -2131730.2956 BOND = 20745.5886 ANGLE = 54529.4045 DIHED = 76277.2872 1-4 NB = 25355.8334 1-4 EEL = 341216.5902 VDWAALS = 229639.0679 EELEC = -2879494.0674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 77970.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644464.3364 EKtot = 488035.0510 EPtot = -2132499.3874 BOND = 20541.9717 ANGLE = 54518.3000 DIHED = 76302.3247 1-4 NB = 25266.5185 1-4 EEL = 341270.3395 VDWAALS = 230502.0204 EELEC = -2880900.8622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 77971.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644461.3014 EKtot = 488302.7395 EPtot = -2132764.0409 BOND = 20444.2307 ANGLE = 54296.2993 DIHED = 76245.3428 1-4 NB = 25324.5185 1-4 EEL = 341347.6247 VDWAALS = 231303.0661 EELEC = -2881725.1231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 77972.000 TEMP(K) = 318.24 PRESS = 0.0 Etot = -1644458.9418 EKtot = 486824.1506 EPtot = -2131283.0924 BOND = 20581.4464 ANGLE = 54263.7819 DIHED = 76230.2251 1-4 NB = 25382.9613 1-4 EEL = 341240.7752 VDWAALS = 231157.1410 EELEC = -2880139.4233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 77973.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644464.5084 EKtot = 487804.3568 EPtot = -2132268.8652 BOND = 20545.2367 ANGLE = 54297.9642 DIHED = 76250.8978 1-4 NB = 25372.0184 1-4 EEL = 341189.6740 VDWAALS = 230566.0527 EELEC = -2880490.7091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 77974.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644462.9982 EKtot = 487632.5329 EPtot = -2132095.5310 BOND = 20500.1315 ANGLE = 54218.0193 DIHED = 76242.9067 1-4 NB = 25253.5739 1-4 EEL = 341242.5999 VDWAALS = 230751.5762 EELEC = -2880304.3386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 77975.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644456.4783 EKtot = 487394.6289 EPtot = -2131851.1072 BOND = 20307.1525 ANGLE = 54681.9604 DIHED = 76309.3023 1-4 NB = 25260.9557 1-4 EEL = 341444.5148 VDWAALS = 231215.8304 EELEC = -2881070.8233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 77976.000 TEMP(K) = 318.29 PRESS = 0.0 Etot = -1644459.7148 EKtot = 486894.5025 EPtot = -2131354.2173 BOND = 20414.4063 ANGLE = 54522.2457 DIHED = 76250.4642 1-4 NB = 25322.5268 1-4 EEL = 341077.6478 VDWAALS = 230107.2973 EELEC = -2879048.8054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 77977.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644462.3226 EKtot = 487957.3169 EPtot = -2132419.6396 BOND = 20540.3916 ANGLE = 54291.0886 DIHED = 76320.6235 1-4 NB = 25205.3271 1-4 EEL = 341037.2038 VDWAALS = 229259.9176 EELEC = -2879074.1919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 77978.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644464.4012 EKtot = 487539.1071 EPtot = -2132003.5083 BOND = 20498.2634 ANGLE = 54461.7870 DIHED = 76291.1979 1-4 NB = 25326.8281 1-4 EEL = 341201.4212 VDWAALS = 231025.1571 EELEC = -2880808.1631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 77979.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644467.3787 EKtot = 487721.7961 EPtot = -2132189.1748 BOND = 20511.1654 ANGLE = 54443.4748 DIHED = 76410.8564 1-4 NB = 25205.0969 1-4 EEL = 341284.0050 VDWAALS = 231266.7379 EELEC = -2881310.5112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 77980.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644463.6645 EKtot = 488185.1771 EPtot = -2132648.8416 BOND = 20604.4516 ANGLE = 54337.9639 DIHED = 76372.0486 1-4 NB = 25171.4575 1-4 EEL = 341096.4972 VDWAALS = 230745.5321 EELEC = -2880976.7925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 77981.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644468.2287 EKtot = 487924.1887 EPtot = -2132392.4174 BOND = 20345.8485 ANGLE = 54232.9952 DIHED = 76309.9256 1-4 NB = 25299.3234 1-4 EEL = 341059.1654 VDWAALS = 232264.6768 EELEC = -2881904.3523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 77982.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644463.7226 EKtot = 487391.4825 EPtot = -2131855.2051 BOND = 20494.2371 ANGLE = 54283.2102 DIHED = 76296.8837 1-4 NB = 25362.0515 1-4 EEL = 341197.2343 VDWAALS = 230626.3372 EELEC = -2880115.1590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 77983.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644465.2370 EKtot = 487829.6212 EPtot = -2132294.8582 BOND = 20605.5150 ANGLE = 54073.4611 DIHED = 76220.2501 1-4 NB = 25259.8002 1-4 EEL = 341421.2144 VDWAALS = 231451.1232 EELEC = -2881326.2221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 77984.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644458.8858 EKtot = 488364.0985 EPtot = -2132822.9843 BOND = 20536.9718 ANGLE = 54275.7553 DIHED = 76238.2415 1-4 NB = 25293.6484 1-4 EEL = 341411.5954 VDWAALS = 231618.0509 EELEC = -2882197.2477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 77985.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644459.6483 EKtot = 487378.6419 EPtot = -2131838.2902 BOND = 20508.1927 ANGLE = 54181.1431 DIHED = 76265.5192 1-4 NB = 25215.9063 1-4 EEL = 341120.6670 VDWAALS = 231017.0789 EELEC = -2880146.7974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 77986.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644464.9582 EKtot = 487448.2175 EPtot = -2131913.1757 BOND = 20520.3946 ANGLE = 54123.9744 DIHED = 76193.3326 1-4 NB = 25417.3317 1-4 EEL = 341544.6557 VDWAALS = 230649.5419 EELEC = -2880362.4066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 77987.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644462.9505 EKtot = 488110.9114 EPtot = -2132573.8619 BOND = 20247.5189 ANGLE = 53991.3454 DIHED = 76211.1420 1-4 NB = 25332.4465 1-4 EEL = 341311.2495 VDWAALS = 230008.5476 EELEC = -2879676.1119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 77988.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644462.4939 EKtot = 488034.2515 EPtot = -2132496.7454 BOND = 20519.8275 ANGLE = 54062.1389 DIHED = 76252.4299 1-4 NB = 25219.8509 1-4 EEL = 341253.0530 VDWAALS = 229592.8425 EELEC = -2879396.8882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 77989.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644456.7764 EKtot = 487619.8097 EPtot = -2132076.5861 BOND = 20569.3239 ANGLE = 54152.9145 DIHED = 76124.2920 1-4 NB = 25274.5713 1-4 EEL = 341187.0240 VDWAALS = 230099.5314 EELEC = -2879484.2432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 77990.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644463.0898 EKtot = 487638.3122 EPtot = -2132101.4019 BOND = 20454.9350 ANGLE = 54208.6788 DIHED = 76146.1010 1-4 NB = 25290.7929 1-4 EEL = 341242.3817 VDWAALS = 230774.9043 EELEC = -2880219.1957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 77991.000 TEMP(K) = 318.18 PRESS = 0.0 Etot = -1644463.6295 EKtot = 486729.1226 EPtot = -2131192.7521 BOND = 20278.2302 ANGLE = 53960.8825 DIHED = 76114.9468 1-4 NB = 25375.5544 1-4 EEL = 341312.2547 VDWAALS = 231350.4140 EELEC = -2879585.0348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 77992.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644455.0159 EKtot = 487377.8870 EPtot = -2131832.9029 BOND = 20622.7656 ANGLE = 54199.6493 DIHED = 76397.4056 1-4 NB = 25277.5945 1-4 EEL = 340953.1360 VDWAALS = 229353.4959 EELEC = -2878636.9498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 77993.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644461.8231 EKtot = 487526.0743 EPtot = -2131987.8975 BOND = 20352.3096 ANGLE = 53997.5682 DIHED = 76432.1220 1-4 NB = 25258.5273 1-4 EEL = 341419.2696 VDWAALS = 230052.8098 EELEC = -2879500.5039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 77994.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644461.6823 EKtot = 487607.3804 EPtot = -2132069.0628 BOND = 20409.0032 ANGLE = 54220.4665 DIHED = 76277.7326 1-4 NB = 25237.8188 1-4 EEL = 341234.5039 VDWAALS = 231543.4093 EELEC = -2880991.9970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 77995.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644466.4344 EKtot = 487597.6568 EPtot = -2132064.0911 BOND = 20441.1313 ANGLE = 54053.5558 DIHED = 76390.3295 1-4 NB = 25245.9944 1-4 EEL = 340878.0300 VDWAALS = 231437.9440 EELEC = -2880511.0762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 77996.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644467.0609 EKtot = 488474.6434 EPtot = -2132941.7043 BOND = 20367.1751 ANGLE = 53817.6377 DIHED = 76206.6973 1-4 NB = 25297.9903 1-4 EEL = 340980.8966 VDWAALS = 230170.6432 EELEC = -2879782.7444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 77997.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644463.0840 EKtot = 488146.8858 EPtot = -2132609.9697 BOND = 20483.7685 ANGLE = 54022.9448 DIHED = 76288.0297 1-4 NB = 25359.5250 1-4 EEL = 341049.9002 VDWAALS = 228693.6399 EELEC = -2878507.7779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 77998.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644465.1390 EKtot = 487509.0890 EPtot = -2131974.2281 BOND = 20418.2620 ANGLE = 54409.5299 DIHED = 76360.2701 1-4 NB = 25197.9174 1-4 EEL = 341120.7798 VDWAALS = 230184.3024 EELEC = -2879665.2898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 77999.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644462.1023 EKtot = 487514.8656 EPtot = -2131976.9680 BOND = 20330.8167 ANGLE = 54515.5172 DIHED = 76248.9718 1-4 NB = 25360.1940 1-4 EEL = 341156.7450 VDWAALS = 230369.4934 EELEC = -2879958.7061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 78000.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644472.1766 EKtot = 487778.2854 EPtot = -2132250.4620 BOND = 20549.6938 ANGLE = 54099.9197 DIHED = 76246.3729 1-4 NB = 25205.1574 1-4 EEL = 341240.6513 VDWAALS = 230194.0037 EELEC = -2879786.2608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 78001.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644459.8718 EKtot = 487726.2096 EPtot = -2132186.0815 BOND = 20611.7614 ANGLE = 54582.5759 DIHED = 76445.4766 1-4 NB = 25314.5503 1-4 EEL = 340991.4174 VDWAALS = 229929.2374 EELEC = -2880061.1005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 78002.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644461.1263 EKtot = 487386.4710 EPtot = -2131847.5973 BOND = 20336.6884 ANGLE = 54649.0376 DIHED = 76336.9875 1-4 NB = 25215.7409 1-4 EEL = 340848.6658 VDWAALS = 228960.4373 EELEC = -2878195.1548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 78003.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644463.3877 EKtot = 487614.9785 EPtot = -2132078.3661 BOND = 20592.0005 ANGLE = 54524.5303 DIHED = 76167.4632 1-4 NB = 25244.9781 1-4 EEL = 341059.0630 VDWAALS = 230596.5428 EELEC = -2880262.9440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 78004.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644463.4982 EKtot = 487618.0876 EPtot = -2132081.5858 BOND = 20413.5686 ANGLE = 54431.0776 DIHED = 76244.7487 1-4 NB = 25280.8779 1-4 EEL = 341297.6308 VDWAALS = 229344.1873 EELEC = -2879093.6768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 78005.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644455.8622 EKtot = 487210.2677 EPtot = -2131666.1299 BOND = 20504.4237 ANGLE = 54620.7938 DIHED = 76299.6308 1-4 NB = 25399.8247 1-4 EEL = 341371.4440 VDWAALS = 230522.5274 EELEC = -2880384.7742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 78006.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644464.5326 EKtot = 488010.5624 EPtot = -2132475.0950 BOND = 20431.3243 ANGLE = 54524.7135 DIHED = 76250.2515 1-4 NB = 25184.6431 1-4 EEL = 340987.5877 VDWAALS = 231370.9028 EELEC = -2881224.5179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 78007.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644462.0854 EKtot = 487598.4018 EPtot = -2132060.4872 BOND = 20574.2025 ANGLE = 54349.8274 DIHED = 76249.2374 1-4 NB = 25396.7389 1-4 EEL = 341191.9295 VDWAALS = 231409.9200 EELEC = -2881232.3430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 78008.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644464.2646 EKtot = 488309.8895 EPtot = -2132774.1541 BOND = 20308.7910 ANGLE = 54507.3990 DIHED = 76243.4148 1-4 NB = 25239.2620 1-4 EEL = 341083.1776 VDWAALS = 230343.5756 EELEC = -2880499.7742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 78009.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644457.2093 EKtot = 487820.2165 EPtot = -2132277.4258 BOND = 20269.7159 ANGLE = 54626.9635 DIHED = 76158.6433 1-4 NB = 25265.7491 1-4 EEL = 341228.8760 VDWAALS = 230872.5710 EELEC = -2880699.9446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 78010.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644460.8168 EKtot = 487648.8721 EPtot = -2132109.6889 BOND = 20610.5949 ANGLE = 54429.5034 DIHED = 76211.1159 1-4 NB = 25301.2568 1-4 EEL = 341147.0762 VDWAALS = 230273.2840 EELEC = -2880082.5202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 78011.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644466.8980 EKtot = 487853.4390 EPtot = -2132320.3370 BOND = 20496.8940 ANGLE = 54165.9751 DIHED = 76228.0498 1-4 NB = 25258.1436 1-4 EEL = 341044.6098 VDWAALS = 229988.8998 EELEC = -2879502.9091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 78012.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644461.8027 EKtot = 487550.6853 EPtot = -2132012.4880 BOND = 20517.0097 ANGLE = 54410.9896 DIHED = 76178.3979 1-4 NB = 25138.0311 1-4 EEL = 341191.8307 VDWAALS = 231002.1240 EELEC = -2880450.8711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 78013.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644461.0250 EKtot = 487141.7202 EPtot = -2131602.7452 BOND = 20466.3614 ANGLE = 54441.4243 DIHED = 76051.6188 1-4 NB = 25277.5449 1-4 EEL = 341054.0678 VDWAALS = 229421.5654 EELEC = -2878315.3277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 78014.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644464.4005 EKtot = 487303.1323 EPtot = -2131767.5328 BOND = 20548.8064 ANGLE = 54181.8703 DIHED = 76177.5909 1-4 NB = 25250.8190 1-4 EEL = 341373.8815 VDWAALS = 229801.2905 EELEC = -2879101.7914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 78015.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644462.7340 EKtot = 487144.2772 EPtot = -2131607.0111 BOND = 20494.7725 ANGLE = 54297.6625 DIHED = 76332.3446 1-4 NB = 25193.8223 1-4 EEL = 341358.9548 VDWAALS = 230106.0555 EELEC = -2879390.6233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 78016.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644459.0268 EKtot = 487320.9961 EPtot = -2131780.0228 BOND = 20371.4805 ANGLE = 54129.4966 DIHED = 76273.5297 1-4 NB = 25308.9468 1-4 EEL = 341578.5027 VDWAALS = 230380.3327 EELEC = -2879822.3117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 78017.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644465.3359 EKtot = 487950.3692 EPtot = -2132415.7051 BOND = 20188.5869 ANGLE = 54344.5342 DIHED = 76069.1064 1-4 NB = 25355.6100 1-4 EEL = 341398.6666 VDWAALS = 231509.9530 EELEC = -2881282.1622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 78018.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644466.5404 EKtot = 487954.7317 EPtot = -2132421.2721 BOND = 20462.7368 ANGLE = 54229.4977 DIHED = 76151.3826 1-4 NB = 25244.1169 1-4 EEL = 341090.5772 VDWAALS = 230565.8367 EELEC = -2880165.4201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 78019.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644457.7735 EKtot = 487398.2588 EPtot = -2131856.0324 BOND = 20625.5067 ANGLE = 54192.2011 DIHED = 76117.1588 1-4 NB = 25142.6665 1-4 EEL = 341246.2101 VDWAALS = 230513.9541 EELEC = -2879693.7297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 78020.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644461.4140 EKtot = 487961.0796 EPtot = -2132422.4935 BOND = 20326.4747 ANGLE = 54185.2315 DIHED = 75949.2650 1-4 NB = 25303.4165 1-4 EEL = 341176.2695 VDWAALS = 231059.1188 EELEC = -2880422.2695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 78021.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644459.0048 EKtot = 487665.9743 EPtot = -2132124.9791 BOND = 20451.6302 ANGLE = 54415.9496 DIHED = 76202.3932 1-4 NB = 25245.5974 1-4 EEL = 341368.1772 VDWAALS = 229797.3860 EELEC = -2879606.1127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 78022.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644456.7769 EKtot = 487220.4305 EPtot = -2131677.2074 BOND = 20489.7878 ANGLE = 54348.7618 DIHED = 76299.4670 1-4 NB = 25192.7351 1-4 EEL = 341001.1446 VDWAALS = 230039.0842 EELEC = -2879048.1879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 78023.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644463.7991 EKtot = 487306.3562 EPtot = -2131770.1553 BOND = 20226.3738 ANGLE = 54303.7164 DIHED = 76227.6940 1-4 NB = 25258.3068 1-4 EEL = 341185.4977 VDWAALS = 231238.2348 EELEC = -2880209.9788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 78024.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644469.2060 EKtot = 488145.3890 EPtot = -2132614.5950 BOND = 20378.1117 ANGLE = 54271.3204 DIHED = 76271.7052 1-4 NB = 25277.3794 1-4 EEL = 341132.0890 VDWAALS = 230152.3351 EELEC = -2880097.5358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 78025.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644464.5644 EKtot = 487884.2774 EPtot = -2132348.8417 BOND = 20542.9910 ANGLE = 54317.7984 DIHED = 76096.9596 1-4 NB = 25241.1248 1-4 EEL = 341231.7967 VDWAALS = 230960.7202 EELEC = -2880740.2325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 78026.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644460.0626 EKtot = 487592.8768 EPtot = -2132052.9394 BOND = 20492.6896 ANGLE = 54166.0540 DIHED = 76135.9644 1-4 NB = 25296.7195 1-4 EEL = 341384.2921 VDWAALS = 231055.1468 EELEC = -2880583.8058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 78027.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644463.7831 EKtot = 488099.8537 EPtot = -2132563.6368 BOND = 20397.9275 ANGLE = 54267.2369 DIHED = 76072.8257 1-4 NB = 25255.4046 1-4 EEL = 341068.2926 VDWAALS = 230742.6371 EELEC = -2880367.9613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 78028.000 TEMP(K) = 318.35 PRESS = 0.0 Etot = -1644454.7178 EKtot = 486996.9312 EPtot = -2131451.6491 BOND = 20479.8670 ANGLE = 54359.6574 DIHED = 76319.0350 1-4 NB = 25192.6896 1-4 EEL = 340745.7935 VDWAALS = 229752.8528 EELEC = -2878301.5443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 78029.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644462.4738 EKtot = 488260.3497 EPtot = -2132722.8235 BOND = 20439.4853 ANGLE = 54219.6645 DIHED = 76309.0144 1-4 NB = 25262.9341 1-4 EEL = 341330.9289 VDWAALS = 229456.5066 EELEC = -2879741.3574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 78030.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644465.0384 EKtot = 488116.0876 EPtot = -2132581.1260 BOND = 20392.7924 ANGLE = 54208.3370 DIHED = 76244.5485 1-4 NB = 25433.7343 1-4 EEL = 341277.6082 VDWAALS = 230072.1920 EELEC = -2880210.3384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 78031.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644464.1572 EKtot = 487699.0877 EPtot = -2132163.2449 BOND = 20418.3532 ANGLE = 54127.5309 DIHED = 76361.2107 1-4 NB = 25248.5231 1-4 EEL = 341300.9058 VDWAALS = 230650.3441 EELEC = -2880270.1127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 78032.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644461.1183 EKtot = 487917.5539 EPtot = -2132378.6722 BOND = 20614.6704 ANGLE = 54190.2497 DIHED = 76281.4996 1-4 NB = 25280.8526 1-4 EEL = 341401.2676 VDWAALS = 230398.9610 EELEC = -2880546.1730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 78033.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644466.8998 EKtot = 487526.2935 EPtot = -2131993.1933 BOND = 20309.2642 ANGLE = 54433.2591 DIHED = 76234.9376 1-4 NB = 25314.9498 1-4 EEL = 341577.6670 VDWAALS = 231482.4474 EELEC = -2881345.7185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 78034.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644460.3451 EKtot = 487770.8018 EPtot = -2132231.1469 BOND = 20474.8976 ANGLE = 54281.1828 DIHED = 76160.6110 1-4 NB = 25307.1296 1-4 EEL = 341323.3921 VDWAALS = 230828.4562 EELEC = -2880606.8163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 78035.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644462.8360 EKtot = 487869.5529 EPtot = -2132332.3889 BOND = 20524.1893 ANGLE = 54189.0972 DIHED = 76196.8979 1-4 NB = 25203.4721 1-4 EEL = 341380.7880 VDWAALS = 231310.8837 EELEC = -2881137.7172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 78036.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644458.6279 EKtot = 488000.4969 EPtot = -2132459.1248 BOND = 20408.7499 ANGLE = 54197.4026 DIHED = 76176.5913 1-4 NB = 25219.1324 1-4 EEL = 340910.5251 VDWAALS = 231180.5847 EELEC = -2880552.1108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 78037.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644461.7746 EKtot = 488421.2894 EPtot = -2132883.0640 BOND = 20443.5461 ANGLE = 54113.4791 DIHED = 76242.5262 1-4 NB = 25300.7861 1-4 EEL = 341232.3606 VDWAALS = 230812.8055 EELEC = -2881028.5676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 78038.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644457.0672 EKtot = 487471.4864 EPtot = -2131928.5536 BOND = 20625.6292 ANGLE = 54404.6169 DIHED = 76177.9488 1-4 NB = 25252.4999 1-4 EEL = 341016.4234 VDWAALS = 231310.9668 EELEC = -2880716.6386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 78039.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644458.8615 EKtot = 487566.8462 EPtot = -2132025.7077 BOND = 20691.1387 ANGLE = 54521.7454 DIHED = 76249.0573 1-4 NB = 25138.7886 1-4 EEL = 340798.2510 VDWAALS = 230218.8713 EELEC = -2879643.5600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 78040.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644459.8655 EKtot = 487646.5144 EPtot = -2132106.3799 BOND = 20617.2407 ANGLE = 54585.7644 DIHED = 76136.4915 1-4 NB = 25186.0487 1-4 EEL = 341055.5601 VDWAALS = 230126.7701 EELEC = -2879814.2554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 78041.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644463.2280 EKtot = 488336.0197 EPtot = -2132799.2477 BOND = 20626.1201 ANGLE = 54107.3381 DIHED = 76326.2815 1-4 NB = 25216.2457 1-4 EEL = 341091.9825 VDWAALS = 230932.4572 EELEC = -2881099.6729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 78042.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644460.0520 EKtot = 487409.9421 EPtot = -2131869.9941 BOND = 20526.4265 ANGLE = 54606.5251 DIHED = 76281.8465 1-4 NB = 25214.8402 1-4 EEL = 341130.2341 VDWAALS = 229779.0555 EELEC = -2879408.9219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 78043.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644458.9308 EKtot = 487485.5443 EPtot = -2131944.4751 BOND = 20341.1474 ANGLE = 54527.6124 DIHED = 76209.5782 1-4 NB = 25214.9421 1-4 EEL = 341245.6613 VDWAALS = 231943.2486 EELEC = -2881426.6651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 78044.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644458.8141 EKtot = 487522.1938 EPtot = -2131981.0078 BOND = 20530.1843 ANGLE = 54185.1226 DIHED = 76247.3594 1-4 NB = 25216.8718 1-4 EEL = 341196.0965 VDWAALS = 230734.9888 EELEC = -2880091.6312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 78045.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644456.8628 EKtot = 487684.0595 EPtot = -2132140.9224 BOND = 20441.9983 ANGLE = 54528.1439 DIHED = 76179.7423 1-4 NB = 25178.6105 1-4 EEL = 341066.2791 VDWAALS = 230985.8179 EELEC = -2880521.5144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 78046.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644458.4564 EKtot = 487934.9920 EPtot = -2132393.4484 BOND = 20612.7696 ANGLE = 54400.1914 DIHED = 76316.8450 1-4 NB = 25138.2637 1-4 EEL = 340891.1365 VDWAALS = 229705.7794 EELEC = -2879458.4341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 78047.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644470.7835 EKtot = 487651.4740 EPtot = -2132122.2575 BOND = 20464.4587 ANGLE = 54399.5174 DIHED = 76254.0142 1-4 NB = 25356.0939 1-4 EEL = 341271.1021 VDWAALS = 231725.5816 EELEC = -2881593.0253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 78048.000 TEMP(K) = 318.29 PRESS = 0.0 Etot = -1644459.0536 EKtot = 486901.1257 EPtot = -2131360.1793 BOND = 20504.3577 ANGLE = 54536.3425 DIHED = 76189.7099 1-4 NB = 25168.6424 1-4 EEL = 340810.6607 VDWAALS = 230714.7552 EELEC = -2879284.6477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 78049.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644464.6692 EKtot = 488162.4273 EPtot = -2132627.0965 BOND = 20495.0762 ANGLE = 54081.6687 DIHED = 76195.9874 1-4 NB = 25272.5796 1-4 EEL = 341275.0257 VDWAALS = 231190.4220 EELEC = -2881137.8561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 78050.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644459.0746 EKtot = 487856.9713 EPtot = -2132316.0459 BOND = 20376.5209 ANGLE = 54474.9032 DIHED = 76307.9903 1-4 NB = 25228.9407 1-4 EEL = 341314.6364 VDWAALS = 230231.4059 EELEC = -2880250.4432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 78051.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644459.6290 EKtot = 487656.2588 EPtot = -2132115.8878 BOND = 20485.0933 ANGLE = 54340.2921 DIHED = 76295.3078 1-4 NB = 25270.0355 1-4 EEL = 341318.3992 VDWAALS = 229845.4450 EELEC = -2879670.4607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 78052.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644460.4981 EKtot = 487743.0804 EPtot = -2132203.5785 BOND = 20298.4022 ANGLE = 54295.3503 DIHED = 76390.8972 1-4 NB = 25256.4917 1-4 EEL = 341312.8590 VDWAALS = 231097.5036 EELEC = -2880855.0825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 78053.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644461.3225 EKtot = 487662.4200 EPtot = -2132123.7425 BOND = 20499.7207 ANGLE = 54450.5261 DIHED = 76375.9182 1-4 NB = 25266.6448 1-4 EEL = 341229.3940 VDWAALS = 230144.0117 EELEC = -2880089.9581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 78054.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644463.1972 EKtot = 487830.5858 EPtot = -2132293.7830 BOND = 20311.1489 ANGLE = 54418.7775 DIHED = 76364.9207 1-4 NB = 25266.8894 1-4 EEL = 341164.7716 VDWAALS = 230226.0233 EELEC = -2880046.3144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 78055.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644458.3014 EKtot = 487789.3521 EPtot = -2132247.6535 BOND = 20505.7950 ANGLE = 54487.4686 DIHED = 76190.8490 1-4 NB = 25201.9080 1-4 EEL = 341200.9624 VDWAALS = 231360.3741 EELEC = -2881195.0105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 78056.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644460.9865 EKtot = 487873.2451 EPtot = -2132334.2317 BOND = 20516.7194 ANGLE = 54312.4159 DIHED = 76343.0142 1-4 NB = 25397.0096 1-4 EEL = 341077.8030 VDWAALS = 230307.6528 EELEC = -2880288.8466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 78057.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644456.9899 EKtot = 487363.4667 EPtot = -2131820.4565 BOND = 20528.3761 ANGLE = 54441.8469 DIHED = 76153.5863 1-4 NB = 25242.9207 1-4 EEL = 341214.3550 VDWAALS = 230724.4180 EELEC = -2880125.9596 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) = 78058.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644461.4999 EKtot = 488072.7078 EPtot = -2132534.2077 BOND = 20461.0620 ANGLE = 54642.4086 DIHED = 76220.6872 1-4 NB = 25281.3947 1-4 EEL = 341271.4868 VDWAALS = 229599.8346 EELEC = -2880011.0817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 78059.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644459.4769 EKtot = 488169.6456 EPtot = -2132629.1224 BOND = 20511.9469 ANGLE = 54243.5727 DIHED = 76105.0180 1-4 NB = 25270.5401 1-4 EEL = 341162.5650 VDWAALS = 231320.8077 EELEC = -2881243.5728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 78060.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644464.6378 EKtot = 487914.2204 EPtot = -2132378.8582 BOND = 20402.4162 ANGLE = 54229.0472 DIHED = 76169.3606 1-4 NB = 25434.6452 1-4 EEL = 341629.5435 VDWAALS = 230262.6967 EELEC = -2880506.5676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 78061.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644465.8900 EKtot = 488196.6928 EPtot = -2132662.5828 BOND = 20616.2982 ANGLE = 53983.4318 DIHED = 76169.1298 1-4 NB = 25300.9910 1-4 EEL = 341374.4080 VDWAALS = 230261.3127 EELEC = -2880368.1543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 78062.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644457.7848 EKtot = 487458.2299 EPtot = -2131916.0147 BOND = 20465.2000 ANGLE = 54230.7094 DIHED = 75980.3769 1-4 NB = 25357.5646 1-4 EEL = 341634.3777 VDWAALS = 230624.0477 EELEC = -2880208.2910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 78063.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644461.7318 EKtot = 488008.9979 EPtot = -2132470.7296 BOND = 20406.0652 ANGLE = 54408.2479 DIHED = 76108.5892 1-4 NB = 25278.5835 1-4 EEL = 341368.0322 VDWAALS = 230307.3712 EELEC = -2880347.6188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 78064.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644459.8914 EKtot = 487900.8045 EPtot = -2132360.6959 BOND = 20356.5630 ANGLE = 54426.9462 DIHED = 76177.0995 1-4 NB = 25375.1008 1-4 EEL = 341261.4589 VDWAALS = 231718.3034 EELEC = -2881676.1678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 78065.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644458.9668 EKtot = 487968.5044 EPtot = -2132427.4712 BOND = 20233.8357 ANGLE = 54232.3382 DIHED = 76158.5218 1-4 NB = 25356.8602 1-4 EEL = 341308.7917 VDWAALS = 229809.5062 EELEC = -2879527.3250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 78066.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644456.4507 EKtot = 488034.7118 EPtot = -2132491.1625 BOND = 20464.0759 ANGLE = 54390.4069 DIHED = 76232.9460 1-4 NB = 25342.5233 1-4 EEL = 341450.2283 VDWAALS = 231377.1484 EELEC = -2881748.4913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 78067.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644459.7145 EKtot = 487670.0012 EPtot = -2132129.7157 BOND = 20583.1517 ANGLE = 54276.8312 DIHED = 76154.2514 1-4 NB = 25283.1585 1-4 EEL = 341479.8768 VDWAALS = 230298.9760 EELEC = -2880205.9614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 78068.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644462.5680 EKtot = 488132.2743 EPtot = -2132594.8423 BOND = 20522.9987 ANGLE = 54167.5653 DIHED = 76331.9503 1-4 NB = 25301.5673 1-4 EEL = 341334.7967 VDWAALS = 231430.5624 EELEC = -2881684.2831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 78069.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644457.0922 EKtot = 487457.4805 EPtot = -2131914.5726 BOND = 20440.5533 ANGLE = 54326.8887 DIHED = 76274.9355 1-4 NB = 25256.0891 1-4 EEL = 341160.4711 VDWAALS = 229947.9263 EELEC = -2879321.4367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 78070.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644457.8730 EKtot = 487723.9355 EPtot = -2132181.8084 BOND = 20430.0357 ANGLE = 54698.2181 DIHED = 76319.2007 1-4 NB = 25218.0192 1-4 EEL = 341039.9869 VDWAALS = 232344.9405 EELEC = -2882232.2096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 78071.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644461.9427 EKtot = 487445.9690 EPtot = -2131907.9117 BOND = 20364.0231 ANGLE = 54365.3541 DIHED = 76179.2572 1-4 NB = 25369.4797 1-4 EEL = 341523.9238 VDWAALS = 230774.4759 EELEC = -2880484.4254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 78072.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644465.1647 EKtot = 487789.1677 EPtot = -2132254.3324 BOND = 20368.7373 ANGLE = 54272.6844 DIHED = 76314.8343 1-4 NB = 25378.8443 1-4 EEL = 341237.8323 VDWAALS = 231097.0233 EELEC = -2880924.2883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 78073.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644460.5096 EKtot = 488180.4980 EPtot = -2132641.0076 BOND = 20466.9662 ANGLE = 54384.3952 DIHED = 76095.3311 1-4 NB = 25262.1901 1-4 EEL = 341315.9133 VDWAALS = 229577.6019 EELEC = -2879743.4055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 78074.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644457.8631 EKtot = 487444.8576 EPtot = -2131902.7207 BOND = 20571.8339 ANGLE = 54371.2726 DIHED = 76452.9132 1-4 NB = 25358.1873 1-4 EEL = 341431.7042 VDWAALS = 229967.8054 EELEC = -2880056.4372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 78075.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644462.8976 EKtot = 488185.0779 EPtot = -2132647.9754 BOND = 20555.6320 ANGLE = 54260.8840 DIHED = 76249.1110 1-4 NB = 25234.1994 1-4 EEL = 341182.2971 VDWAALS = 230841.8153 EELEC = -2880971.9142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 78076.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644455.9238 EKtot = 488332.8464 EPtot = -2132788.7702 BOND = 20531.5989 ANGLE = 54278.7185 DIHED = 76361.9314 1-4 NB = 25208.7552 1-4 EEL = 341010.2196 VDWAALS = 231253.6020 EELEC = -2881433.5959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 78077.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644460.2789 EKtot = 487280.3757 EPtot = -2131740.6546 BOND = 20728.2496 ANGLE = 54330.3048 DIHED = 76051.8123 1-4 NB = 25217.6353 1-4 EEL = 341277.7140 VDWAALS = 231049.5321 EELEC = -2880395.9028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 78078.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644461.2717 EKtot = 487263.3847 EPtot = -2131724.6563 BOND = 20557.5427 ANGLE = 54456.7495 DIHED = 76328.0524 1-4 NB = 25268.8031 1-4 EEL = 341391.8198 VDWAALS = 230888.1955 EELEC = -2880615.8195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 78079.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644463.3431 EKtot = 488023.9943 EPtot = -2132487.3374 BOND = 20272.3257 ANGLE = 54507.0441 DIHED = 76282.6016 1-4 NB = 25279.9558 1-4 EEL = 341105.1295 VDWAALS = 229901.5516 EELEC = -2879835.9457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 78080.000 TEMP(K) = 319.54 PRESS = 0.0 Etot = -1644463.0503 EKtot = 488816.6200 EPtot = -2133279.6702 BOND = 20454.0776 ANGLE = 54161.3035 DIHED = 76397.0150 1-4 NB = 25320.6597 1-4 EEL = 341396.8863 VDWAALS = 230464.5646 EELEC = -2881474.1769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 78081.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644462.9732 EKtot = 487120.2492 EPtot = -2131583.2224 BOND = 20393.5082 ANGLE = 54369.9255 DIHED = 76263.2308 1-4 NB = 25354.9469 1-4 EEL = 341571.9200 VDWAALS = 230293.7760 EELEC = -2879830.5298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 78082.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644456.7097 EKtot = 487866.3562 EPtot = -2132323.0659 BOND = 20284.7866 ANGLE = 54337.9619 DIHED = 76172.0481 1-4 NB = 25324.6979 1-4 EEL = 341673.1151 VDWAALS = 230463.9957 EELEC = -2880579.6711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 78083.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644455.5921 EKtot = 488081.8003 EPtot = -2132537.3924 BOND = 20520.7476 ANGLE = 54129.0710 DIHED = 76187.2481 1-4 NB = 25376.6089 1-4 EEL = 341467.6322 VDWAALS = 232048.1756 EELEC = -2882266.8760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 78084.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644457.4252 EKtot = 487568.6593 EPtot = -2132026.0845 BOND = 20290.7363 ANGLE = 54150.2717 DIHED = 76307.8724 1-4 NB = 25234.5167 1-4 EEL = 341327.4729 VDWAALS = 232552.0839 EELEC = -2881889.0384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 78085.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644452.7098 EKtot = 487419.9300 EPtot = -2131872.6399 BOND = 20293.4332 ANGLE = 54343.2468 DIHED = 76403.8111 1-4 NB = 25325.7150 1-4 EEL = 341479.3492 VDWAALS = 231380.9611 EELEC = -2881099.1562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 78086.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644458.9652 EKtot = 488588.3142 EPtot = -2133047.2794 BOND = 20400.5048 ANGLE = 54385.9503 DIHED = 76249.2015 1-4 NB = 25427.0755 1-4 EEL = 341260.6873 VDWAALS = 230398.8040 EELEC = -2881169.5027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 78087.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644462.0888 EKtot = 487982.1618 EPtot = -2132444.2506 BOND = 20781.6471 ANGLE = 53928.4254 DIHED = 76090.7882 1-4 NB = 25266.5059 1-4 EEL = 341113.5704 VDWAALS = 230673.4232 EELEC = -2880298.6108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 78088.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644461.2873 EKtot = 487761.0817 EPtot = -2132222.3691 BOND = 20440.2421 ANGLE = 54244.8359 DIHED = 76248.7722 1-4 NB = 25271.9177 1-4 EEL = 341092.1155 VDWAALS = 231114.7596 EELEC = -2880635.0120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 78089.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644460.6040 EKtot = 487668.3307 EPtot = -2132128.9347 BOND = 20408.8707 ANGLE = 54391.1373 DIHED = 76068.9807 1-4 NB = 25414.2955 1-4 EEL = 341401.9697 VDWAALS = 230588.0077 EELEC = -2880402.1963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 78090.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644464.5730 EKtot = 487579.6416 EPtot = -2132044.2146 BOND = 20540.2586 ANGLE = 54211.2904 DIHED = 76264.4515 1-4 NB = 25279.0586 1-4 EEL = 341284.9113 VDWAALS = 230413.3463 EELEC = -2880037.5311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 78091.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644465.2129 EKtot = 487419.8078 EPtot = -2131885.0207 BOND = 20487.6175 ANGLE = 54516.3499 DIHED = 76181.2185 1-4 NB = 25314.4111 1-4 EEL = 341211.1530 VDWAALS = 229831.9153 EELEC = -2879427.6861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 78092.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644468.2310 EKtot = 487595.1324 EPtot = -2132063.3634 BOND = 20161.3866 ANGLE = 54369.3325 DIHED = 76086.1958 1-4 NB = 25337.4551 1-4 EEL = 341397.2759 VDWAALS = 231654.9992 EELEC = -2881070.0084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 78093.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644457.4677 EKtot = 487393.7519 EPtot = -2131851.2196 BOND = 20380.5215 ANGLE = 54391.8997 DIHED = 76100.9937 1-4 NB = 25313.7582 1-4 EEL = 341326.4438 VDWAALS = 229882.5791 EELEC = -2879247.4157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 78094.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644463.5053 EKtot = 488328.4976 EPtot = -2132792.0028 BOND = 20368.6210 ANGLE = 54217.3742 DIHED = 76171.9286 1-4 NB = 25193.7858 1-4 EEL = 340957.2527 VDWAALS = 229002.3794 EELEC = -2878703.3445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 78095.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644456.5151 EKtot = 487139.3971 EPtot = -2131595.9122 BOND = 20743.6814 ANGLE = 54146.7382 DIHED = 76288.5433 1-4 NB = 25197.8275 1-4 EEL = 341134.5152 VDWAALS = 230471.2290 EELEC = -2879578.4469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 78096.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644459.2750 EKtot = 487055.5551 EPtot = -2131514.8302 BOND = 20520.6300 ANGLE = 54176.4563 DIHED = 76230.8585 1-4 NB = 25246.6858 1-4 EEL = 341216.1435 VDWAALS = 229449.2866 EELEC = -2878354.8908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 78097.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644455.9501 EKtot = 487020.7835 EPtot = -2131476.7336 BOND = 20391.3945 ANGLE = 54596.7793 DIHED = 76226.5976 1-4 NB = 25216.4210 1-4 EEL = 341383.3213 VDWAALS = 230455.3191 EELEC = -2879746.5663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 78098.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644462.0590 EKtot = 487929.5749 EPtot = -2132391.6339 BOND = 20480.5001 ANGLE = 54497.5953 DIHED = 76260.5837 1-4 NB = 25265.0720 1-4 EEL = 341184.0352 VDWAALS = 230010.7682 EELEC = -2880090.1885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 78099.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644460.7508 EKtot = 487531.0689 EPtot = -2131991.8197 BOND = 20573.7387 ANGLE = 54346.7130 DIHED = 76329.5070 1-4 NB = 25280.7699 1-4 EEL = 341295.6591 VDWAALS = 231101.7802 EELEC = -2880919.9875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 78100.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644463.6773 EKtot = 487597.1217 EPtot = -2132060.7990 BOND = 20538.7951 ANGLE = 54598.1098 DIHED = 76441.9022 1-4 NB = 25162.7588 1-4 EEL = 341143.7460 VDWAALS = 230219.5162 EELEC = -2880165.6271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 78101.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644469.8960 EKtot = 488046.1136 EPtot = -2132516.0096 BOND = 20445.5091 ANGLE = 54277.1444 DIHED = 76184.7610 1-4 NB = 25373.4383 1-4 EEL = 341473.7838 VDWAALS = 230794.5271 EELEC = -2881065.1732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 78102.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644462.6648 EKtot = 488160.5244 EPtot = -2132623.1892 BOND = 20499.7628 ANGLE = 54599.2765 DIHED = 76227.1992 1-4 NB = 25215.0948 1-4 EEL = 341355.8933 VDWAALS = 230843.1386 EELEC = -2881363.5544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 78103.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644468.2184 EKtot = 488080.4011 EPtot = -2132548.6195 BOND = 20522.3442 ANGLE = 54399.5968 DIHED = 76312.6124 1-4 NB = 25280.7018 1-4 EEL = 341231.9117 VDWAALS = 230361.8470 EELEC = -2880657.6334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 78104.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644468.5942 EKtot = 488251.5406 EPtot = -2132720.1347 BOND = 20559.3777 ANGLE = 54344.1350 DIHED = 76075.0610 1-4 NB = 25173.3150 1-4 EEL = 341150.0659 VDWAALS = 230244.0917 EELEC = -2880266.1809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 78105.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644463.8439 EKtot = 488432.1224 EPtot = -2132895.9663 BOND = 20561.0531 ANGLE = 54286.7555 DIHED = 76302.3411 1-4 NB = 25229.9880 1-4 EEL = 340813.5131 VDWAALS = 230378.2480 EELEC = -2880467.8650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 78106.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644466.3483 EKtot = 487662.0754 EPtot = -2132128.4236 BOND = 20605.4793 ANGLE = 54335.8715 DIHED = 76178.8284 1-4 NB = 25246.8023 1-4 EEL = 341229.4022 VDWAALS = 231407.9865 EELEC = -2881132.7936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 78107.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644459.3428 EKtot = 488160.7267 EPtot = -2132620.0696 BOND = 20490.7030 ANGLE = 54716.2995 DIHED = 76258.7229 1-4 NB = 25207.8284 1-4 EEL = 341138.9305 VDWAALS = 231799.4434 EELEC = -2882231.9974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 78108.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644460.1607 EKtot = 487830.4785 EPtot = -2132290.6392 BOND = 20633.0139 ANGLE = 54522.6322 DIHED = 76208.5390 1-4 NB = 25171.4339 1-4 EEL = 341054.0233 VDWAALS = 230626.1735 EELEC = -2880506.4550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 78109.000 TEMP(K) = 319.55 PRESS = 0.0 Etot = -1644463.9553 EKtot = 488829.6521 EPtot = -2133293.6074 BOND = 20540.3159 ANGLE = 54435.6295 DIHED = 76265.6148 1-4 NB = 25209.0042 1-4 EEL = 341168.5022 VDWAALS = 232343.0800 EELEC = -2883255.7540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 78110.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644455.4604 EKtot = 487395.9253 EPtot = -2131851.3857 BOND = 20508.7459 ANGLE = 54553.4725 DIHED = 76169.2436 1-4 NB = 25212.9453 1-4 EEL = 341102.5365 VDWAALS = 229929.5261 EELEC = -2879327.8556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 78111.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644461.0753 EKtot = 487788.4027 EPtot = -2132249.4780 BOND = 20589.5275 ANGLE = 54155.7551 DIHED = 76142.0718 1-4 NB = 25227.4906 1-4 EEL = 341290.8117 VDWAALS = 231656.1212 EELEC = -2881311.2558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 78112.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644468.4240 EKtot = 487799.4053 EPtot = -2132267.8294 BOND = 20509.3444 ANGLE = 53986.4771 DIHED = 75973.6414 1-4 NB = 25268.7655 1-4 EEL = 341100.5721 VDWAALS = 229197.2387 EELEC = -2878303.8686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 78113.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644461.5310 EKtot = 487881.3295 EPtot = -2132342.8606 BOND = 20621.3556 ANGLE = 54265.2193 DIHED = 76249.7242 1-4 NB = 25203.7629 1-4 EEL = 341119.9650 VDWAALS = 230843.6017 EELEC = -2880646.4894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 78114.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644461.9859 EKtot = 487582.6982 EPtot = -2132044.6840 BOND = 20802.6556 ANGLE = 54423.0845 DIHED = 76200.3098 1-4 NB = 25216.5052 1-4 EEL = 341095.2758 VDWAALS = 230381.6239 EELEC = -2880164.1388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 78115.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644460.1294 EKtot = 487722.9871 EPtot = -2132183.1165 BOND = 20387.7347 ANGLE = 54545.9399 DIHED = 76227.3412 1-4 NB = 25350.4443 1-4 EEL = 341223.6882 VDWAALS = 231203.9407 EELEC = -2881122.2054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 78116.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644461.9670 EKtot = 487233.6728 EPtot = -2131695.6399 BOND = 20490.6960 ANGLE = 54562.4503 DIHED = 76254.4728 1-4 NB = 25224.5976 1-4 EEL = 341204.1434 VDWAALS = 231454.6351 EELEC = -2880886.6350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 78117.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644461.1419 EKtot = 487704.2056 EPtot = -2132165.3476 BOND = 20628.1174 ANGLE = 54372.4678 DIHED = 76223.7613 1-4 NB = 25248.7894 1-4 EEL = 341126.4310 VDWAALS = 229712.7692 EELEC = -2879477.6836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 78118.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644462.9707 EKtot = 488366.3169 EPtot = -2132829.2876 BOND = 20258.3004 ANGLE = 54486.8191 DIHED = 76077.6671 1-4 NB = 25352.3468 1-4 EEL = 341334.2494 VDWAALS = 228612.9464 EELEC = -2878951.6168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 78119.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644460.5880 EKtot = 488467.0763 EPtot = -2132927.6643 BOND = 20315.7768 ANGLE = 54254.8335 DIHED = 76101.5730 1-4 NB = 25201.9565 1-4 EEL = 341247.8037 VDWAALS = 229816.5047 EELEC = -2879866.1126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 78120.000 TEMP(K) = 319.66 PRESS = 0.0 Etot = -1644458.6710 EKtot = 488997.4256 EPtot = -2133456.0966 BOND = 20375.8891 ANGLE = 54348.5065 DIHED = 76183.4729 1-4 NB = 25220.6336 1-4 EEL = 341128.7220 VDWAALS = 230266.7555 EELEC = -2880980.0761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 78121.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644459.9256 EKtot = 487567.8245 EPtot = -2132027.7501 BOND = 20352.1146 ANGLE = 54418.0988 DIHED = 76361.0430 1-4 NB = 25324.9388 1-4 EEL = 341357.0504 VDWAALS = 229983.8658 EELEC = -2879824.8615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 78122.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644457.6468 EKtot = 487988.3321 EPtot = -2132445.9790 BOND = 20471.3330 ANGLE = 54456.3492 DIHED = 76144.4923 1-4 NB = 25239.9772 1-4 EEL = 341564.9153 VDWAALS = 231682.3302 EELEC = -2882005.3762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 78123.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644459.8216 EKtot = 487997.6163 EPtot = -2132457.4379 BOND = 20622.3076 ANGLE = 54036.7217 DIHED = 76105.7611 1-4 NB = 25343.1471 1-4 EEL = 341198.4747 VDWAALS = 231200.2260 EELEC = -2880964.0760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 78124.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644458.8933 EKtot = 488024.4236 EPtot = -2132483.3169 BOND = 20377.9479 ANGLE = 54591.6076 DIHED = 76129.8657 1-4 NB = 25276.7175 1-4 EEL = 341320.4648 VDWAALS = 230294.0008 EELEC = -2880473.9212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 78125.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644458.5394 EKtot = 487976.6128 EPtot = -2132435.1521 BOND = 20682.7158 ANGLE = 54382.8295 DIHED = 76011.0839 1-4 NB = 25253.0378 1-4 EEL = 341309.9319 VDWAALS = 230019.4403 EELEC = -2880094.1913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 78126.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644467.7116 EKtot = 487807.5076 EPtot = -2132275.2192 BOND = 20473.7074 ANGLE = 54100.6683 DIHED = 76141.6437 1-4 NB = 25281.0948 1-4 EEL = 341171.1521 VDWAALS = 231015.9417 EELEC = -2880459.4272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 78127.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644459.8573 EKtot = 487659.6484 EPtot = -2132119.5057 BOND = 20556.1661 ANGLE = 54290.9505 DIHED = 76113.6996 1-4 NB = 25291.6651 1-4 EEL = 341034.4451 VDWAALS = 230147.6968 EELEC = -2879554.1288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 78128.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644465.0517 EKtot = 488492.0986 EPtot = -2132957.1503 BOND = 20321.9987 ANGLE = 54068.7099 DIHED = 75984.8676 1-4 NB = 25431.0774 1-4 EEL = 341502.7815 VDWAALS = 229884.6524 EELEC = -2880151.2378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 78129.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644463.7341 EKtot = 488089.2116 EPtot = -2132552.9457 BOND = 20287.4670 ANGLE = 54414.6081 DIHED = 76284.9240 1-4 NB = 25263.4694 1-4 EEL = 341225.2126 VDWAALS = 231212.9906 EELEC = -2881241.6174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 78130.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644462.2824 EKtot = 487554.5756 EPtot = -2132016.8580 BOND = 20446.3312 ANGLE = 54512.9115 DIHED = 76229.1596 1-4 NB = 25243.0523 1-4 EEL = 341213.1240 VDWAALS = 229398.7925 EELEC = -2879060.2292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 78131.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644464.1948 EKtot = 488058.0253 EPtot = -2132522.2201 BOND = 20460.7633 ANGLE = 54361.5474 DIHED = 76389.1807 1-4 NB = 25271.4243 1-4 EEL = 341475.3726 VDWAALS = 229815.8621 EELEC = -2880296.3704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 78132.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644461.5668 EKtot = 488361.0655 EPtot = -2132822.6324 BOND = 20441.9569 ANGLE = 54588.7352 DIHED = 76094.8192 1-4 NB = 25456.3239 1-4 EEL = 340943.0392 VDWAALS = 231224.7410 EELEC = -2881572.2477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 78133.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644461.2537 EKtot = 487600.0034 EPtot = -2132061.2570 BOND = 20420.1199 ANGLE = 54413.6108 DIHED = 76111.9448 1-4 NB = 25392.4281 1-4 EEL = 341364.6735 VDWAALS = 231273.0278 EELEC = -2881037.0619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 78134.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644463.4958 EKtot = 488129.8624 EPtot = -2132593.3582 BOND = 20305.9079 ANGLE = 54237.1034 DIHED = 76094.5621 1-4 NB = 25342.7468 1-4 EEL = 341040.8268 VDWAALS = 230167.3293 EELEC = -2879781.8346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 78135.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644459.5562 EKtot = 487400.0483 EPtot = -2131859.6045 BOND = 20545.0178 ANGLE = 54328.8200 DIHED = 76172.4968 1-4 NB = 25312.6341 1-4 EEL = 341254.3572 VDWAALS = 229894.6240 EELEC = -2879367.5544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 78136.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644459.9170 EKtot = 487878.6810 EPtot = -2132338.5980 BOND = 20616.0170 ANGLE = 54248.3334 DIHED = 76253.4338 1-4 NB = 25274.1679 1-4 EEL = 341106.7111 VDWAALS = 230000.5688 EELEC = -2879837.8300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 78137.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644465.7989 EKtot = 488511.2388 EPtot = -2132977.0377 BOND = 20511.3430 ANGLE = 54236.2149 DIHED = 76080.8451 1-4 NB = 25386.8835 1-4 EEL = 341414.8137 VDWAALS = 230310.0771 EELEC = -2880917.2150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 78138.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644466.3573 EKtot = 488460.3610 EPtot = -2132926.7184 BOND = 20405.3125 ANGLE = 54343.3001 DIHED = 76097.7796 1-4 NB = 25314.1491 1-4 EEL = 341012.7501 VDWAALS = 230258.9475 EELEC = -2880358.9572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 78139.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644457.1578 EKtot = 487849.8662 EPtot = -2132307.0240 BOND = 20390.4161 ANGLE = 54550.2774 DIHED = 76292.3115 1-4 NB = 25245.4956 1-4 EEL = 341255.9291 VDWAALS = 231194.8894 EELEC = -2881236.3430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 78140.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644462.9816 EKtot = 487514.4090 EPtot = -2131977.3906 BOND = 20362.7172 ANGLE = 54163.1371 DIHED = 76142.9741 1-4 NB = 25221.7682 1-4 EEL = 341146.2867 VDWAALS = 230506.1400 EELEC = -2879520.4139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 78141.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644464.4821 EKtot = 488136.6861 EPtot = -2132601.1682 BOND = 20282.3877 ANGLE = 54535.5546 DIHED = 76352.0431 1-4 NB = 25394.6142 1-4 EEL = 341372.8794 VDWAALS = 230898.7586 EELEC = -2881437.4058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 78142.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644459.4555 EKtot = 487055.0980 EPtot = -2131514.5535 BOND = 20592.7912 ANGLE = 54300.1684 DIHED = 75988.1870 1-4 NB = 25217.1914 1-4 EEL = 341229.9683 VDWAALS = 230519.1163 EELEC = -2879361.9761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 78143.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644456.6978 EKtot = 487259.9114 EPtot = -2131716.6092 BOND = 20478.0638 ANGLE = 54174.4888 DIHED = 76210.7928 1-4 NB = 25177.1785 1-4 EEL = 341067.9847 VDWAALS = 231881.6708 EELEC = -2880706.7886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 78144.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644461.5171 EKtot = 488128.1116 EPtot = -2132589.6287 BOND = 20425.8300 ANGLE = 54326.9638 DIHED = 76279.5343 1-4 NB = 25341.7206 1-4 EEL = 341379.6392 VDWAALS = 230866.4606 EELEC = -2881209.7773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 78145.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644455.9303 EKtot = 487176.1688 EPtot = -2131632.0991 BOND = 20446.3296 ANGLE = 54213.0649 DIHED = 76124.4289 1-4 NB = 25301.8877 1-4 EEL = 341186.9763 VDWAALS = 230676.4563 EELEC = -2879581.2426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 78146.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644463.1061 EKtot = 487767.9626 EPtot = -2132231.0686 BOND = 20658.7027 ANGLE = 54182.3378 DIHED = 76156.4612 1-4 NB = 25196.0856 1-4 EEL = 341025.2982 VDWAALS = 230374.8015 EELEC = -2879824.7554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 78147.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644459.5607 EKtot = 487340.4139 EPtot = -2131799.9746 BOND = 20624.5776 ANGLE = 54156.8746 DIHED = 76426.0247 1-4 NB = 25189.0138 1-4 EEL = 341259.6870 VDWAALS = 231493.7567 EELEC = -2880949.9090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 78148.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644460.2571 EKtot = 487335.1474 EPtot = -2131795.4045 BOND = 20349.4261 ANGLE = 54324.1223 DIHED = 76278.1615 1-4 NB = 25292.4654 1-4 EEL = 341300.8282 VDWAALS = 231084.0573 EELEC = -2880424.4652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 78149.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644456.6263 EKtot = 487308.9209 EPtot = -2131765.5472 BOND = 20375.7032 ANGLE = 54412.8027 DIHED = 76045.7628 1-4 NB = 25246.6923 1-4 EEL = 341329.4628 VDWAALS = 231256.7925 EELEC = -2880432.7636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 78150.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644456.3458 EKtot = 487875.0516 EPtot = -2132331.3973 BOND = 20360.2333 ANGLE = 54459.0073 DIHED = 76120.7940 1-4 NB = 25214.9936 1-4 EEL = 340986.7112 VDWAALS = 230851.9060 EELEC = -2880325.0427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 78151.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644459.6899 EKtot = 488152.3930 EPtot = -2132612.0829 BOND = 20437.8672 ANGLE = 54080.1746 DIHED = 76031.8590 1-4 NB = 25251.9460 1-4 EEL = 341355.0686 VDWAALS = 232076.7102 EELEC = -2881845.7085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 78152.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644458.0881 EKtot = 487425.1343 EPtot = -2131883.2224 BOND = 20387.8498 ANGLE = 54316.6013 DIHED = 76165.1356 1-4 NB = 25323.0318 1-4 EEL = 341446.9871 VDWAALS = 232563.9302 EELEC = -2882086.7582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 78153.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644455.8780 EKtot = 487887.7636 EPtot = -2132343.6416 BOND = 20483.2941 ANGLE = 54217.7498 DIHED = 76237.2698 1-4 NB = 25369.7558 1-4 EEL = 341187.1586 VDWAALS = 231820.5494 EELEC = -2881659.4190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 78154.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644455.1015 EKtot = 487440.0472 EPtot = -2131895.1487 BOND = 20398.7651 ANGLE = 54469.1614 DIHED = 76149.9756 1-4 NB = 25284.5571 1-4 EEL = 341288.3641 VDWAALS = 230581.7962 EELEC = -2880067.7682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 78155.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644452.5567 EKtot = 487852.3414 EPtot = -2132304.8982 BOND = 20470.2485 ANGLE = 54327.4111 DIHED = 76140.3213 1-4 NB = 25366.0895 1-4 EEL = 341357.9057 VDWAALS = 231049.7176 EELEC = -2881016.5918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 78156.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644455.3274 EKtot = 487680.7473 EPtot = -2132136.0747 BOND = 20511.4721 ANGLE = 54312.7526 DIHED = 76090.2600 1-4 NB = 25303.7611 1-4 EEL = 341252.9706 VDWAALS = 230186.7692 EELEC = -2879794.0603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 78157.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644461.3483 EKtot = 487888.2080 EPtot = -2132349.5563 BOND = 20515.3220 ANGLE = 54163.9222 DIHED = 76114.6015 1-4 NB = 25300.3265 1-4 EEL = 341221.1742 VDWAALS = 231115.2555 EELEC = -2880780.1582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 78158.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644463.1073 EKtot = 487603.8641 EPtot = -2132066.9714 BOND = 20405.9226 ANGLE = 54334.8288 DIHED = 76109.2007 1-4 NB = 25320.0887 1-4 EEL = 341364.7814 VDWAALS = 230413.7012 EELEC = -2880015.4947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 78159.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644467.1293 EKtot = 488178.8874 EPtot = -2132646.0167 BOND = 20397.4596 ANGLE = 54301.8705 DIHED = 76069.2484 1-4 NB = 25307.8644 1-4 EEL = 341441.2869 VDWAALS = 229952.6597 EELEC = -2880116.4063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 78160.000 TEMP(K) = 318.26 PRESS = 0.0 Etot = -1644462.1851 EKtot = 486851.0638 EPtot = -2131313.2490 BOND = 20510.7390 ANGLE = 54208.8228 DIHED = 76267.4214 1-4 NB = 25199.2161 1-4 EEL = 341053.3053 VDWAALS = 230760.3261 EELEC = -2879313.0797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 78161.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644458.6087 EKtot = 487758.6537 EPtot = -2132217.2624 BOND = 20524.0125 ANGLE = 54140.7223 DIHED = 76189.0819 1-4 NB = 25354.7650 1-4 EEL = 341205.6973 VDWAALS = 231713.6872 EELEC = -2881345.2287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 78162.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644459.8798 EKtot = 488166.3475 EPtot = -2132626.2274 BOND = 20465.5749 ANGLE = 54142.2184 DIHED = 76198.5754 1-4 NB = 25296.7699 1-4 EEL = 341201.8475 VDWAALS = 231004.6129 EELEC = -2880935.8265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 78163.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644458.0616 EKtot = 487766.2934 EPtot = -2132224.3550 BOND = 20463.7062 ANGLE = 54341.2661 DIHED = 76356.6295 1-4 NB = 25250.3386 1-4 EEL = 341140.5467 VDWAALS = 231235.0651 EELEC = -2881011.9072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 78164.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644464.0553 EKtot = 488436.7892 EPtot = -2132900.8445 BOND = 20290.1688 ANGLE = 54189.3789 DIHED = 76171.8424 1-4 NB = 25300.8324 1-4 EEL = 341011.7363 VDWAALS = 231579.1862 EELEC = -2881443.9896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 78165.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644462.2172 EKtot = 488294.7845 EPtot = -2132757.0017 BOND = 20408.6968 ANGLE = 54304.5320 DIHED = 76173.6161 1-4 NB = 25186.3562 1-4 EEL = 340957.5061 VDWAALS = 231008.0826 EELEC = -2880795.7916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 78166.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644462.0792 EKtot = 487875.6411 EPtot = -2132337.7203 BOND = 20358.7045 ANGLE = 54609.5308 DIHED = 76355.9904 1-4 NB = 25235.0506 1-4 EEL = 341188.1641 VDWAALS = 230854.3064 EELEC = -2880939.4671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 78167.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644459.4747 EKtot = 487918.8797 EPtot = -2132378.3544 BOND = 20571.7576 ANGLE = 54377.3180 DIHED = 76191.8510 1-4 NB = 25272.5007 1-4 EEL = 341438.9951 VDWAALS = 231503.2878 EELEC = -2881734.0646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 78168.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644462.0500 EKtot = 487181.2446 EPtot = -2131643.2946 BOND = 20443.1826 ANGLE = 54548.0580 DIHED = 76234.0824 1-4 NB = 25210.8849 1-4 EEL = 341051.4015 VDWAALS = 230370.7079 EELEC = -2879501.6120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 78169.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644462.2697 EKtot = 487825.6645 EPtot = -2132287.9343 BOND = 20622.4429 ANGLE = 54377.1110 DIHED = 76256.7664 1-4 NB = 25126.6212 1-4 EEL = 341111.9419 VDWAALS = 230193.5620 EELEC = -2879976.3796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 78170.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644462.2191 EKtot = 488158.5086 EPtot = -2132620.7277 BOND = 20476.7031 ANGLE = 54637.1822 DIHED = 76238.6292 1-4 NB = 25161.3409 1-4 EEL = 340953.3897 VDWAALS = 230333.9475 EELEC = -2880421.9203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 78171.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644459.3427 EKtot = 487860.7361 EPtot = -2132320.0789 BOND = 20392.1661 ANGLE = 54560.9374 DIHED = 76252.1374 1-4 NB = 25505.6990 1-4 EEL = 341322.9470 VDWAALS = 229726.1344 EELEC = -2880080.1001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 78172.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644456.8256 EKtot = 487489.7805 EPtot = -2131946.6061 BOND = 20626.2570 ANGLE = 54119.6199 DIHED = 76225.2897 1-4 NB = 25231.9005 1-4 EEL = 341414.0598 VDWAALS = 231252.0800 EELEC = -2880815.8131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 78173.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644455.0970 EKtot = 488137.2791 EPtot = -2132592.3760 BOND = 20626.0053 ANGLE = 54554.7347 DIHED = 76206.1042 1-4 NB = 25243.2772 1-4 EEL = 340961.9072 VDWAALS = 229990.5401 EELEC = -2880174.9448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 78174.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644463.8644 EKtot = 487781.7763 EPtot = -2132245.6406 BOND = 20522.8304 ANGLE = 54349.7463 DIHED = 76056.8366 1-4 NB = 25360.6967 1-4 EEL = 341181.7784 VDWAALS = 229236.9155 EELEC = -2878954.4445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 78175.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644456.3001 EKtot = 488345.4863 EPtot = -2132801.7864 BOND = 20380.7718 ANGLE = 54699.8023 DIHED = 76177.1089 1-4 NB = 25232.8818 1-4 EEL = 340996.0726 VDWAALS = 230582.7394 EELEC = -2880871.1632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 78176.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644459.4626 EKtot = 487697.6566 EPtot = -2132157.1192 BOND = 20554.2214 ANGLE = 54408.9146 DIHED = 76173.9819 1-4 NB = 25228.9310 1-4 EEL = 341158.0364 VDWAALS = 230023.0144 EELEC = -2879704.2188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 78177.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644457.7091 EKtot = 487890.7487 EPtot = -2132348.4578 BOND = 20523.7525 ANGLE = 54415.5581 DIHED = 76185.2617 1-4 NB = 25264.9122 1-4 EEL = 341112.2244 VDWAALS = 231776.5184 EELEC = -2881626.6852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 78178.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644458.2776 EKtot = 487697.1525 EPtot = -2132155.4301 BOND = 20710.4899 ANGLE = 54367.5424 DIHED = 76125.8281 1-4 NB = 25255.7832 1-4 EEL = 341240.7660 VDWAALS = 230489.1957 EELEC = -2880345.0354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 78179.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644463.6774 EKtot = 487814.8298 EPtot = -2132278.5073 BOND = 20394.1062 ANGLE = 54639.8791 DIHED = 76140.7048 1-4 NB = 25290.4393 1-4 EEL = 340954.1687 VDWAALS = 231654.6512 EELEC = -2881352.4565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 78180.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644464.1672 EKtot = 487182.1473 EPtot = -2131646.3145 BOND = 20367.1712 ANGLE = 54574.2196 DIHED = 76202.2241 1-4 NB = 25309.9216 1-4 EEL = 341357.8499 VDWAALS = 230715.5937 EELEC = -2880173.2946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 78181.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644468.5566 EKtot = 488108.4518 EPtot = -2132577.0084 BOND = 20565.8476 ANGLE = 54279.7398 DIHED = 76317.0698 1-4 NB = 25241.6995 1-4 EEL = 341018.6317 VDWAALS = 230345.2137 EELEC = -2880345.2106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 78182.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644464.0262 EKtot = 488190.7088 EPtot = -2132654.7351 BOND = 20661.7367 ANGLE = 54240.5201 DIHED = 76184.1590 1-4 NB = 25254.1329 1-4 EEL = 341301.5314 VDWAALS = 231351.6699 EELEC = -2881648.4851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 78183.000 TEMP(K) = 319.61 PRESS = 0.0 Etot = -1644469.5134 EKtot = 488909.2937 EPtot = -2133378.8071 BOND = 20272.2821 ANGLE = 54511.0949 DIHED = 76132.0912 1-4 NB = 25367.1150 1-4 EEL = 341266.8179 VDWAALS = 230666.8498 EELEC = -2881595.0580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 78184.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644460.0651 EKtot = 488008.2603 EPtot = -2132468.3254 BOND = 20530.6263 ANGLE = 54181.8110 DIHED = 76282.6787 1-4 NB = 25255.8983 1-4 EEL = 341499.4909 VDWAALS = 231812.0581 EELEC = -2882030.8888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 78185.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644462.7445 EKtot = 487556.8997 EPtot = -2132019.6442 BOND = 20349.6949 ANGLE = 54346.6561 DIHED = 76352.6684 1-4 NB = 25388.6030 1-4 EEL = 341340.9353 VDWAALS = 230616.5331 EELEC = -2880414.7349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 78186.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644464.3263 EKtot = 488533.0353 EPtot = -2132997.3616 BOND = 20523.7546 ANGLE = 54183.2293 DIHED = 76190.8886 1-4 NB = 25274.9583 1-4 EEL = 341384.9700 VDWAALS = 230922.3957 EELEC = -2881477.5581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 78187.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644456.6849 EKtot = 488551.2794 EPtot = -2133007.9642 BOND = 20273.1408 ANGLE = 54491.3463 DIHED = 76240.7020 1-4 NB = 25399.8651 1-4 EEL = 341272.2667 VDWAALS = 230137.5943 EELEC = -2880822.8795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 78188.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644458.6839 EKtot = 488601.0941 EPtot = -2133059.7780 BOND = 20464.5510 ANGLE = 54390.5997 DIHED = 76271.6509 1-4 NB = 25288.9768 1-4 EEL = 341230.3643 VDWAALS = 232374.6111 EELEC = -2883080.5319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 78189.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644463.3805 EKtot = 487672.0077 EPtot = -2132135.3883 BOND = 20476.9291 ANGLE = 54291.5821 DIHED = 76314.1308 1-4 NB = 25382.1567 1-4 EEL = 341252.8303 VDWAALS = 229317.3046 EELEC = -2879170.3219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 78190.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644463.7733 EKtot = 487740.4131 EPtot = -2132204.1864 BOND = 20391.2282 ANGLE = 54542.3373 DIHED = 76209.3360 1-4 NB = 25339.3265 1-4 EEL = 341186.7268 VDWAALS = 230135.1814 EELEC = -2880008.3225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 78191.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -1644460.6219 EKtot = 486947.5518 EPtot = -2131408.1737 BOND = 20433.4221 ANGLE = 54515.2091 DIHED = 76110.3225 1-4 NB = 25375.9128 1-4 EEL = 341206.0794 VDWAALS = 230800.3031 EELEC = -2879849.4228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 78192.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644460.8767 EKtot = 487630.0476 EPtot = -2132090.9243 BOND = 20471.3594 ANGLE = 54498.4832 DIHED = 76404.9488 1-4 NB = 25217.7688 1-4 EEL = 341232.7991 VDWAALS = 230665.1571 EELEC = -2880581.4408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 78193.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644458.9282 EKtot = 487457.9965 EPtot = -2131916.9247 BOND = 20626.2266 ANGLE = 54405.5816 DIHED = 76157.3898 1-4 NB = 25228.3232 1-4 EEL = 341120.2886 VDWAALS = 231263.0854 EELEC = -2880717.8201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 78194.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644459.3570 EKtot = 487742.7170 EPtot = -2132202.0740 BOND = 20437.9478 ANGLE = 54369.3241 DIHED = 76116.2012 1-4 NB = 25227.7583 1-4 EEL = 341087.9073 VDWAALS = 229925.5587 EELEC = -2879366.7715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 78195.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644459.4450 EKtot = 488026.7336 EPtot = -2132486.1786 BOND = 20638.4967 ANGLE = 54162.0711 DIHED = 76034.1752 1-4 NB = 25232.5823 1-4 EEL = 341200.3813 VDWAALS = 230666.5566 EELEC = -2880420.4417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 78196.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644463.1281 EKtot = 487966.4524 EPtot = -2132429.5805 BOND = 20376.5368 ANGLE = 54507.3834 DIHED = 76228.3109 1-4 NB = 25232.0450 1-4 EEL = 341066.2933 VDWAALS = 230066.4144 EELEC = -2879906.5642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 78197.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644456.3705 EKtot = 488111.5433 EPtot = -2132567.9138 BOND = 20566.2072 ANGLE = 54505.9015 DIHED = 76075.2353 1-4 NB = 25143.8661 1-4 EEL = 341087.8459 VDWAALS = 230755.5632 EELEC = -2880702.5330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 78198.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644460.9126 EKtot = 488330.1367 EPtot = -2132791.0493 BOND = 20417.3989 ANGLE = 54325.5939 DIHED = 76204.9255 1-4 NB = 25349.9865 1-4 EEL = 341110.6923 VDWAALS = 230045.2084 EELEC = -2880244.8549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 78199.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644455.3200 EKtot = 487217.7425 EPtot = -2131673.0624 BOND = 20466.7439 ANGLE = 54450.2479 DIHED = 76093.6894 1-4 NB = 25349.8427 1-4 EEL = 341334.9971 VDWAALS = 229005.3954 EELEC = -2878373.9789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 78200.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644463.5197 EKtot = 488065.7983 EPtot = -2132529.3180 BOND = 20535.1111 ANGLE = 54189.9848 DIHED = 76109.1680 1-4 NB = 25285.3740 1-4 EEL = 341335.8166 VDWAALS = 230793.6978 EELEC = -2880778.4703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 78201.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644460.0844 EKtot = 488090.9084 EPtot = -2132550.9928 BOND = 20496.0590 ANGLE = 54331.3522 DIHED = 76113.9435 1-4 NB = 25262.9546 1-4 EEL = 341077.0241 VDWAALS = 231594.4464 EELEC = -2881426.7726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 78202.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644461.2403 EKtot = 488308.3892 EPtot = -2132769.6295 BOND = 20419.5110 ANGLE = 54216.5608 DIHED = 76203.4040 1-4 NB = 25250.6860 1-4 EEL = 341034.5097 VDWAALS = 230121.7666 EELEC = -2880016.0676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4243E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 78203.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644458.1475 EKtot = 487561.9204 EPtot = -2132020.0678 BOND = 20379.7020 ANGLE = 54380.9155 DIHED = 76053.5817 1-4 NB = 25309.1791 1-4 EEL = 341040.1673 VDWAALS = 229962.2916 EELEC = -2879145.9051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 78204.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644461.0169 EKtot = 488020.2857 EPtot = -2132481.3026 BOND = 20272.8365 ANGLE = 54187.9126 DIHED = 76384.7292 1-4 NB = 25270.5459 1-4 EEL = 341209.5008 VDWAALS = 230330.4157 EELEC = -2880137.2433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 78205.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644457.5533 EKtot = 487774.1956 EPtot = -2132231.7490 BOND = 20379.8361 ANGLE = 54263.9245 DIHED = 76171.1939 1-4 NB = 25183.7304 1-4 EEL = 341216.1950 VDWAALS = 230837.5631 EELEC = -2880284.1920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 78206.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644456.5845 EKtot = 487444.0809 EPtot = -2131900.6653 BOND = 20439.8392 ANGLE = 54096.4345 DIHED = 76163.1136 1-4 NB = 25326.8010 1-4 EEL = 340983.9885 VDWAALS = 230773.4464 EELEC = -2879684.2885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 78207.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644459.0490 EKtot = 487712.9198 EPtot = -2132171.9688 BOND = 20590.6564 ANGLE = 54085.1617 DIHED = 76191.4990 1-4 NB = 25274.8936 1-4 EEL = 341191.1745 VDWAALS = 231566.0156 EELEC = -2881071.3697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 78208.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644457.9275 EKtot = 488118.3462 EPtot = -2132576.2737 BOND = 20493.4282 ANGLE = 54627.2031 DIHED = 76023.0222 1-4 NB = 25239.9833 1-4 EEL = 341255.8002 VDWAALS = 231805.4728 EELEC = -2882021.1835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 78209.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644454.7790 EKtot = 487743.7242 EPtot = -2132198.5032 BOND = 20518.4876 ANGLE = 54433.8848 DIHED = 76078.0327 1-4 NB = 25271.9503 1-4 EEL = 341148.2696 VDWAALS = 231125.3271 EELEC = -2880774.4553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 78210.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644450.5811 EKtot = 487393.1172 EPtot = -2131843.6983 BOND = 20584.7907 ANGLE = 54573.3656 DIHED = 76101.3771 1-4 NB = 25185.5549 1-4 EEL = 341000.8623 VDWAALS = 231355.6290 EELEC = -2880645.2779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 78211.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -1644460.5701 EKtot = 486950.9577 EPtot = -2131411.5278 BOND = 20606.8373 ANGLE = 54253.2374 DIHED = 76245.3340 1-4 NB = 25312.9549 1-4 EEL = 341293.3650 VDWAALS = 230576.5623 EELEC = -2879699.8188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 78212.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644462.8187 EKtot = 487668.5348 EPtot = -2132131.3536 BOND = 20638.8949 ANGLE = 53993.1193 DIHED = 76291.8759 1-4 NB = 25219.0137 1-4 EEL = 341510.8947 VDWAALS = 229974.8186 EELEC = -2879759.9707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 78213.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644461.3140 EKtot = 487549.6609 EPtot = -2132010.9750 BOND = 20500.2206 ANGLE = 54249.0084 DIHED = 76150.1211 1-4 NB = 25274.6096 1-4 EEL = 341430.9761 VDWAALS = 229929.9159 EELEC = -2879545.8267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 78214.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644458.4932 EKtot = 487900.5994 EPtot = -2132359.0926 BOND = 20563.7543 ANGLE = 54190.4321 DIHED = 76379.3056 1-4 NB = 25180.1975 1-4 EEL = 341069.1394 VDWAALS = 230548.7183 EELEC = -2880290.6397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 78215.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644463.3274 EKtot = 487945.1435 EPtot = -2132408.4708 BOND = 20694.0199 ANGLE = 54123.2388 DIHED = 76065.4997 1-4 NB = 25176.2947 1-4 EEL = 341466.8109 VDWAALS = 230498.7217 EELEC = -2880433.0566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 78216.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644461.9112 EKtot = 487867.6003 EPtot = -2132329.5116 BOND = 20619.4357 ANGLE = 54305.6216 DIHED = 76346.3236 1-4 NB = 25320.9072 1-4 EEL = 341295.8707 VDWAALS = 230903.3847 EELEC = -2881121.0551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 78217.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644459.3176 EKtot = 487971.1498 EPtot = -2132430.4673 BOND = 20356.8675 ANGLE = 53983.5021 DIHED = 76226.5960 1-4 NB = 25450.8620 1-4 EEL = 341627.7332 VDWAALS = 231155.6214 EELEC = -2881231.6496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 78218.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644461.6220 EKtot = 487568.9956 EPtot = -2132030.6176 BOND = 20526.3631 ANGLE = 54143.5253 DIHED = 76341.6971 1-4 NB = 25322.9016 1-4 EEL = 341078.4124 VDWAALS = 231770.0385 EELEC = -2881213.5555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 78219.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644456.4269 EKtot = 487530.1935 EPtot = -2131986.6204 BOND = 20488.3607 ANGLE = 54302.9426 DIHED = 76195.2440 1-4 NB = 25274.1794 1-4 EEL = 341212.0658 VDWAALS = 230600.4627 EELEC = -2880059.8756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 78220.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644457.7957 EKtot = 487294.1682 EPtot = -2131751.9638 BOND = 20499.9492 ANGLE = 54397.1344 DIHED = 76313.2386 1-4 NB = 25353.4942 1-4 EEL = 341280.1347 VDWAALS = 231128.8242 EELEC = -2880724.7392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 78221.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644455.9011 EKtot = 487699.6237 EPtot = -2132155.5248 BOND = 20290.7196 ANGLE = 54354.7644 DIHED = 76309.4965 1-4 NB = 25244.7474 1-4 EEL = 341413.5543 VDWAALS = 230117.0017 EELEC = -2879885.8087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 78222.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644454.5175 EKtot = 487189.8668 EPtot = -2131644.3843 BOND = 20405.8089 ANGLE = 54637.7303 DIHED = 76301.7840 1-4 NB = 25208.4692 1-4 EEL = 341247.9109 VDWAALS = 230293.7307 EELEC = -2879739.8182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 78223.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644455.4516 EKtot = 488245.2107 EPtot = -2132700.6624 BOND = 20486.6210 ANGLE = 54268.8675 DIHED = 76269.2327 1-4 NB = 25161.6227 1-4 EEL = 341328.4098 VDWAALS = 230012.4752 EELEC = -2880227.8912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 78224.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644458.2440 EKtot = 487538.3320 EPtot = -2131996.5761 BOND = 20503.0126 ANGLE = 54463.6182 DIHED = 76186.8077 1-4 NB = 25219.4919 1-4 EEL = 341437.1744 VDWAALS = 229859.7068 EELEC = -2879666.3877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 78225.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644459.0296 EKtot = 488079.5088 EPtot = -2132538.5384 BOND = 20499.4642 ANGLE = 54424.1376 DIHED = 76194.6208 1-4 NB = 25303.8545 1-4 EEL = 341187.6590 VDWAALS = 229519.5502 EELEC = -2879667.8247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 78226.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644463.8627 EKtot = 488272.6435 EPtot = -2132736.5063 BOND = 20574.2395 ANGLE = 54615.2275 DIHED = 76383.4709 1-4 NB = 25214.0603 1-4 EEL = 341251.1285 VDWAALS = 230659.1995 EELEC = -2881433.8324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 78227.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644456.3681 EKtot = 488281.6282 EPtot = -2132737.9963 BOND = 20643.4331 ANGLE = 54779.4758 DIHED = 76373.9992 1-4 NB = 25150.8917 1-4 EEL = 341194.8501 VDWAALS = 230199.6632 EELEC = -2881080.3094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 78228.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644457.4410 EKtot = 487869.5329 EPtot = -2132326.9740 BOND = 20658.6711 ANGLE = 54498.7374 DIHED = 76510.3700 1-4 NB = 25249.3320 1-4 EEL = 341023.6775 VDWAALS = 230861.7921 EELEC = -2881129.5542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 78229.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644456.3864 EKtot = 487553.6328 EPtot = -2132010.0192 BOND = 20435.1096 ANGLE = 54400.8811 DIHED = 76327.4077 1-4 NB = 25313.0902 1-4 EEL = 341179.1944 VDWAALS = 230967.9035 EELEC = -2880633.6057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 78230.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644456.6950 EKtot = 487979.9050 EPtot = -2132436.6000 BOND = 20532.3398 ANGLE = 54385.3350 DIHED = 76345.9140 1-4 NB = 25297.3374 1-4 EEL = 341310.3656 VDWAALS = 230848.2726 EELEC = -2881156.1644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 78231.000 TEMP(K) = 318.23 PRESS = 0.0 Etot = -1644451.1998 EKtot = 486801.9714 EPtot = -2131253.1712 BOND = 20462.4788 ANGLE = 54611.4228 DIHED = 76194.4357 1-4 NB = 25329.4045 1-4 EEL = 341063.3957 VDWAALS = 231694.0100 EELEC = -2880608.3188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 78232.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644461.2487 EKtot = 487791.1539 EPtot = -2132252.4026 BOND = 20480.4788 ANGLE = 54212.1425 DIHED = 76162.0051 1-4 NB = 25273.2559 1-4 EEL = 341280.0817 VDWAALS = 231700.1018 EELEC = -2881360.4683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 78233.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644455.8121 EKtot = 488133.0192 EPtot = -2132588.8313 BOND = 20293.2820 ANGLE = 54670.8898 DIHED = 76228.4588 1-4 NB = 25257.5539 1-4 EEL = 341405.9594 VDWAALS = 231365.9173 EELEC = -2881810.8924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 78234.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644454.4218 EKtot = 488617.5313 EPtot = -2133071.9531 BOND = 20358.1406 ANGLE = 54295.3310 DIHED = 76316.9947 1-4 NB = 25339.9286 1-4 EEL = 341512.9373 VDWAALS = 230915.7028 EELEC = -2881810.9880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 78235.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644458.5099 EKtot = 487798.4892 EPtot = -2132256.9991 BOND = 20644.7815 ANGLE = 53889.2767 DIHED = 76335.3228 1-4 NB = 25304.7785 1-4 EEL = 341289.9328 VDWAALS = 230861.4015 EELEC = -2880582.4930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 78236.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644453.9346 EKtot = 487342.1168 EPtot = -2131796.0514 BOND = 20398.4904 ANGLE = 54005.5743 DIHED = 76372.9943 1-4 NB = 25422.7600 1-4 EEL = 341453.4764 VDWAALS = 230417.0691 EELEC = -2879866.4159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 78237.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644457.5104 EKtot = 487418.5914 EPtot = -2131876.1018 BOND = 20155.1902 ANGLE = 54572.2140 DIHED = 76327.4586 1-4 NB = 25277.7760 1-4 EEL = 341232.8569 VDWAALS = 232269.6947 EELEC = -2881711.2922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 78238.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644459.7222 EKtot = 487773.1098 EPtot = -2132232.8319 BOND = 20521.9520 ANGLE = 54505.2359 DIHED = 76185.6135 1-4 NB = 25203.6724 1-4 EEL = 341099.8730 VDWAALS = 230146.0613 EELEC = -2879895.2401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 78239.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644459.3468 EKtot = 488176.2263 EPtot = -2132635.5731 BOND = 20783.2563 ANGLE = 54135.5521 DIHED = 76198.2690 1-4 NB = 25198.5440 1-4 EEL = 341053.1433 VDWAALS = 230369.4056 EELEC = -2880373.7435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 78240.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644460.0656 EKtot = 488026.5091 EPtot = -2132486.5747 BOND = 20517.2956 ANGLE = 54026.7448 DIHED = 76320.3234 1-4 NB = 25242.4415 1-4 EEL = 341584.8986 VDWAALS = 230774.8254 EELEC = -2880953.1039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 78241.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644461.5132 EKtot = 487713.7909 EPtot = -2132175.3041 BOND = 20265.2053 ANGLE = 54348.0901 DIHED = 76327.8848 1-4 NB = 25357.6037 1-4 EEL = 341195.4975 VDWAALS = 230110.1310 EELEC = -2879779.7166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 78242.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644460.3209 EKtot = 488061.1196 EPtot = -2132521.4405 BOND = 20488.5862 ANGLE = 54390.1547 DIHED = 76142.8697 1-4 NB = 25290.9934 1-4 EEL = 341223.3387 VDWAALS = 231083.0588 EELEC = -2881140.4420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 78243.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644454.2708 EKtot = 487334.8263 EPtot = -2131789.0971 BOND = 20346.6852 ANGLE = 54582.3731 DIHED = 76144.9343 1-4 NB = 25355.2687 1-4 EEL = 341249.8232 VDWAALS = 230852.0951 EELEC = -2880320.2766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 78244.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644460.2448 EKtot = 487860.2945 EPtot = -2132320.5393 BOND = 20536.8501 ANGLE = 54148.9574 DIHED = 76161.2202 1-4 NB = 25387.9926 1-4 EEL = 341177.1216 VDWAALS = 231164.3254 EELEC = -2880897.0065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 78245.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644463.4151 EKtot = 488400.9516 EPtot = -2132864.3667 BOND = 20331.0113 ANGLE = 54191.2631 DIHED = 76340.6439 1-4 NB = 25375.9119 1-4 EEL = 341381.6968 VDWAALS = 231011.9804 EELEC = -2881496.8740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 78246.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644454.3347 EKtot = 487749.3478 EPtot = -2132203.6825 BOND = 20531.1973 ANGLE = 54532.7597 DIHED = 76107.5324 1-4 NB = 25319.1126 1-4 EEL = 341186.3964 VDWAALS = 230828.1877 EELEC = -2880708.8685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 78247.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644456.8461 EKtot = 488692.4210 EPtot = -2133149.2671 BOND = 20338.9351 ANGLE = 54485.7465 DIHED = 76190.1569 1-4 NB = 25289.1697 1-4 EEL = 341374.5953 VDWAALS = 230960.6362 EELEC = -2881788.5069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 78248.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644457.4204 EKtot = 487523.5208 EPtot = -2131980.9412 BOND = 20411.4958 ANGLE = 54271.7283 DIHED = 76152.2766 1-4 NB = 25267.2923 1-4 EEL = 341377.5226 VDWAALS = 230517.3582 EELEC = -2879978.6149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 78249.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644456.9469 EKtot = 487986.4647 EPtot = -2132443.4116 BOND = 20522.2370 ANGLE = 54408.7651 DIHED = 76167.6083 1-4 NB = 25222.9109 1-4 EEL = 341129.3784 VDWAALS = 231146.1955 EELEC = -2881040.5068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 78250.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644460.3150 EKtot = 488352.7790 EPtot = -2132813.0940 BOND = 20495.8464 ANGLE = 54317.2450 DIHED = 76298.7828 1-4 NB = 25250.7514 1-4 EEL = 341071.3685 VDWAALS = 231606.6462 EELEC = -2881853.7343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 78251.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644451.3482 EKtot = 487131.3787 EPtot = -2131582.7268 BOND = 20502.7917 ANGLE = 54659.9124 DIHED = 76345.1152 1-4 NB = 25149.1212 1-4 EEL = 341119.3922 VDWAALS = 230031.8045 EELEC = -2879390.8640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 78252.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644464.8865 EKtot = 488304.6872 EPtot = -2132769.5737 BOND = 20608.7937 ANGLE = 54291.4831 DIHED = 76103.3186 1-4 NB = 25344.6158 1-4 EEL = 341508.7121 VDWAALS = 230977.6879 EELEC = -2881604.1849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 78253.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644463.1040 EKtot = 487551.0748 EPtot = -2132014.1788 BOND = 20401.5138 ANGLE = 54237.2628 DIHED = 76056.0284 1-4 NB = 25355.4589 1-4 EEL = 341370.3458 VDWAALS = 229887.4690 EELEC = -2879322.2575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 78254.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644462.9081 EKtot = 487441.0889 EPtot = -2131903.9970 BOND = 20609.3965 ANGLE = 54198.1826 DIHED = 76227.5454 1-4 NB = 25209.8319 1-4 EEL = 341217.8152 VDWAALS = 230602.9213 EELEC = -2879969.6898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 78255.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644459.6411 EKtot = 487700.6479 EPtot = -2132160.2890 BOND = 20498.2567 ANGLE = 54326.5839 DIHED = 76194.6308 1-4 NB = 25173.7271 1-4 EEL = 341365.1830 VDWAALS = 230058.2980 EELEC = -2879776.9684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 78256.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644458.1319 EKtot = 488231.7466 EPtot = -2132689.8785 BOND = 20720.9307 ANGLE = 54275.5288 DIHED = 76288.4319 1-4 NB = 25195.5551 1-4 EEL = 341124.2621 VDWAALS = 230300.6195 EELEC = -2880595.2066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 78257.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644450.5494 EKtot = 488268.5481 EPtot = -2132719.0975 BOND = 20507.4155 ANGLE = 54376.7307 DIHED = 76248.9981 1-4 NB = 25233.7319 1-4 EEL = 341243.1092 VDWAALS = 232118.2406 EELEC = -2882447.3236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 78258.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644457.1719 EKtot = 487806.5960 EPtot = -2132263.7679 BOND = 20501.7440 ANGLE = 54345.9214 DIHED = 76073.1172 1-4 NB = 25303.0315 1-4 EEL = 341359.9673 VDWAALS = 228652.0653 EELEC = -2878499.6146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 78259.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644455.9569 EKtot = 487706.9154 EPtot = -2132162.8723 BOND = 20570.0685 ANGLE = 54407.9193 DIHED = 76221.6043 1-4 NB = 25250.2495 1-4 EEL = 341234.8359 VDWAALS = 231001.5347 EELEC = -2880849.0844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 78260.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644456.8005 EKtot = 488002.8288 EPtot = -2132459.6293 BOND = 20584.7739 ANGLE = 54379.5979 DIHED = 76228.6133 1-4 NB = 25247.1693 1-4 EEL = 341329.3845 VDWAALS = 231092.4883 EELEC = -2881321.6565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 78261.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644460.6095 EKtot = 488429.7546 EPtot = -2132890.3641 BOND = 20430.3385 ANGLE = 53942.5199 DIHED = 76193.5427 1-4 NB = 25307.0063 1-4 EEL = 341241.6667 VDWAALS = 231587.2217 EELEC = -2881592.6600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 78262.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644462.6000 EKtot = 488366.4783 EPtot = -2132829.0782 BOND = 20436.9104 ANGLE = 54254.7429 DIHED = 76335.1147 1-4 NB = 25247.4830 1-4 EEL = 341268.2929 VDWAALS = 231215.5761 EELEC = -2881587.1983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 78263.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644457.9609 EKtot = 488341.7500 EPtot = -2132799.7109 BOND = 20529.0249 ANGLE = 54627.8203 DIHED = 76288.3480 1-4 NB = 25290.6489 1-4 EEL = 341273.8442 VDWAALS = 231442.7678 EELEC = -2882252.1649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 78264.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644459.3622 EKtot = 487972.8445 EPtot = -2132432.2066 BOND = 20365.8071 ANGLE = 54123.1856 DIHED = 76236.8300 1-4 NB = 25333.7149 1-4 EEL = 341165.6875 VDWAALS = 232297.2543 EELEC = -2881954.6860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 78265.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644454.4964 EKtot = 487075.2784 EPtot = -2131529.7748 BOND = 20509.8015 ANGLE = 54379.0965 DIHED = 76338.0177 1-4 NB = 25220.3793 1-4 EEL = 341089.9147 VDWAALS = 230488.6038 EELEC = -2879555.5884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 78266.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644460.3525 EKtot = 487371.7616 EPtot = -2131832.1141 BOND = 20527.9939 ANGLE = 54243.9942 DIHED = 76224.0036 1-4 NB = 25216.8488 1-4 EEL = 341219.7997 VDWAALS = 230413.1352 EELEC = -2879677.8893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 78267.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644456.9420 EKtot = 488443.2116 EPtot = -2132900.1535 BOND = 20580.0445 ANGLE = 54154.4306 DIHED = 76260.6402 1-4 NB = 25242.1233 1-4 EEL = 341397.8931 VDWAALS = 231187.6495 EELEC = -2881722.9347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 78268.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644456.6121 EKtot = 487614.4390 EPtot = -2132071.0511 BOND = 20562.8683 ANGLE = 54196.8000 DIHED = 76254.8443 1-4 NB = 25180.1146 1-4 EEL = 341457.5436 VDWAALS = 230691.5882 EELEC = -2880414.8102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 78269.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644458.4234 EKtot = 487750.2938 EPtot = -2132208.7172 BOND = 20583.5685 ANGLE = 54393.6452 DIHED = 76261.2648 1-4 NB = 25334.8656 1-4 EEL = 341335.2118 VDWAALS = 229894.6701 EELEC = -2880011.9433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 78270.000 TEMP(K) = 318.34 PRESS = 0.0 Etot = -1644455.8501 EKtot = 486977.0705 EPtot = -2131432.9206 BOND = 20434.4011 ANGLE = 54309.8287 DIHED = 76288.9427 1-4 NB = 25255.7995 1-4 EEL = 341235.0232 VDWAALS = 230427.7056 EELEC = -2879384.6213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 78271.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644458.7070 EKtot = 487679.6189 EPtot = -2132138.3259 BOND = 20585.8805 ANGLE = 54157.6578 DIHED = 76186.7368 1-4 NB = 25200.9737 1-4 EEL = 341411.7507 VDWAALS = 231251.7441 EELEC = -2880933.0695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 78272.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644455.8766 EKtot = 487695.7550 EPtot = -2132151.6316 BOND = 20440.1939 ANGLE = 54340.7451 DIHED = 76282.9278 1-4 NB = 25308.7671 1-4 EEL = 341671.8824 VDWAALS = 229634.5585 EELEC = -2879830.7064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 78273.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644450.3457 EKtot = 487300.5546 EPtot = -2131750.9003 BOND = 20447.9812 ANGLE = 54534.5053 DIHED = 76243.0595 1-4 NB = 25086.1812 1-4 EEL = 341268.7080 VDWAALS = 230255.0851 EELEC = -2879586.4208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 78274.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644457.5395 EKtot = 487822.0669 EPtot = -2132279.6064 BOND = 20508.3895 ANGLE = 54092.7671 DIHED = 76112.5268 1-4 NB = 25291.9301 1-4 EEL = 341501.8115 VDWAALS = 228908.4523 EELEC = -2878695.4836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 78275.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644459.4460 EKtot = 487538.4014 EPtot = -2131997.8474 BOND = 20424.0038 ANGLE = 54204.0325 DIHED = 76359.1786 1-4 NB = 25338.7036 1-4 EEL = 341554.8417 VDWAALS = 230293.4321 EELEC = -2880172.0397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 78276.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644461.2933 EKtot = 488001.3748 EPtot = -2132462.6681 BOND = 20452.4488 ANGLE = 54385.7852 DIHED = 76099.4306 1-4 NB = 25143.2596 1-4 EEL = 341373.1058 VDWAALS = 230432.6782 EELEC = -2880349.3764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 78277.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644456.9624 EKtot = 488278.9477 EPtot = -2132735.9101 BOND = 20750.7204 ANGLE = 54019.1506 DIHED = 76177.0923 1-4 NB = 25162.3355 1-4 EEL = 341221.9803 VDWAALS = 230415.5676 EELEC = -2880482.7568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 78278.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644453.9808 EKtot = 487538.7630 EPtot = -2131992.7438 BOND = 20536.9985 ANGLE = 54142.3102 DIHED = 76348.1349 1-4 NB = 25183.2152 1-4 EEL = 341140.3516 VDWAALS = 231391.0964 EELEC = -2880734.8505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 78279.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644454.8629 EKtot = 487243.8797 EPtot = -2131698.7426 BOND = 20460.8908 ANGLE = 54215.8032 DIHED = 76278.4614 1-4 NB = 25308.3331 1-4 EEL = 341402.8026 VDWAALS = 230528.1939 EELEC = -2879893.2276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 78280.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644457.5769 EKtot = 488171.2729 EPtot = -2132628.8498 BOND = 20512.6257 ANGLE = 54184.9040 DIHED = 76293.7263 1-4 NB = 25150.0071 1-4 EEL = 341376.9903 VDWAALS = 230979.7959 EELEC = -2881126.8990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 78281.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644460.8479 EKtot = 488159.8111 EPtot = -2132620.6589 BOND = 20295.2879 ANGLE = 54158.5118 DIHED = 76230.6812 1-4 NB = 25229.7429 1-4 EEL = 341211.3056 VDWAALS = 230376.4702 EELEC = -2880122.6586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 78282.000 TEMP(K) = 319.47 PRESS = 0.0 Etot = -1644455.5970 EKtot = 488700.4167 EPtot = -2133156.0136 BOND = 20657.1245 ANGLE = 54085.9265 DIHED = 76308.8587 1-4 NB = 25200.5234 1-4 EEL = 341003.7104 VDWAALS = 230907.4202 EELEC = -2881319.5773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 78283.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644460.8792 EKtot = 488556.1014 EPtot = -2133016.9807 BOND = 20559.0629 ANGLE = 54397.1707 DIHED = 76141.1292 1-4 NB = 25226.0969 1-4 EEL = 341360.6602 VDWAALS = 229922.8131 EELEC = -2880623.9137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 78284.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644455.0558 EKtot = 487843.6086 EPtot = -2132298.6644 BOND = 20405.6545 ANGLE = 54507.4574 DIHED = 76043.3907 1-4 NB = 25234.5431 1-4 EEL = 341280.6624 VDWAALS = 231349.8602 EELEC = -2881120.2326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 78285.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644457.7475 EKtot = 488548.2262 EPtot = -2133005.9737 BOND = 20315.4277 ANGLE = 54342.7067 DIHED = 75981.1568 1-4 NB = 25315.5012 1-4 EEL = 341536.2866 VDWAALS = 231760.2747 EELEC = -2882257.3273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 78286.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644451.9238 EKtot = 487847.0185 EPtot = -2132298.9423 BOND = 20718.2328 ANGLE = 54467.7557 DIHED = 76112.3351 1-4 NB = 25201.9527 1-4 EEL = 341254.5571 VDWAALS = 232002.8933 EELEC = -2882056.6690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 78287.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644453.0523 EKtot = 487910.9707 EPtot = -2132364.0231 BOND = 20430.2801 ANGLE = 54539.0228 DIHED = 76276.0427 1-4 NB = 25256.3453 1-4 EEL = 341037.8806 VDWAALS = 231846.3732 EELEC = -2881749.9678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 78288.000 TEMP(K) = 319.48 PRESS = 0.0 Etot = -1644452.5284 EKtot = 488714.5517 EPtot = -2133167.0801 BOND = 20651.4952 ANGLE = 54557.3272 DIHED = 76155.0057 1-4 NB = 25191.0977 1-4 EEL = 341111.0087 VDWAALS = 230886.2075 EELEC = -2881719.2221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 78289.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644451.5571 EKtot = 488576.5803 EPtot = -2133028.1374 BOND = 20658.7530 ANGLE = 54540.3364 DIHED = 76172.8041 1-4 NB = 25292.1854 1-4 EEL = 341379.8451 VDWAALS = 230544.9120 EELEC = -2881616.9735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 78290.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644452.5436 EKtot = 487385.0980 EPtot = -2131837.6416 BOND = 20566.3431 ANGLE = 54229.1706 DIHED = 76195.3744 1-4 NB = 25478.4028 1-4 EEL = 341307.6246 VDWAALS = 231561.9824 EELEC = -2881176.5396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 78291.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644459.1193 EKtot = 487416.6989 EPtot = -2131875.8182 BOND = 20521.1982 ANGLE = 54226.0866 DIHED = 76343.3318 1-4 NB = 25422.8910 1-4 EEL = 341230.9079 VDWAALS = 230833.2171 EELEC = -2880453.4509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 78292.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644458.3051 EKtot = 488269.6503 EPtot = -2132727.9554 BOND = 20581.8475 ANGLE = 54220.3293 DIHED = 76267.3284 1-4 NB = 25254.4194 1-4 EEL = 340890.5883 VDWAALS = 230661.8926 EELEC = -2880604.3608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 78293.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644457.4820 EKtot = 487971.0943 EPtot = -2132428.5763 BOND = 20620.6431 ANGLE = 54264.1722 DIHED = 76115.1640 1-4 NB = 25221.0277 1-4 EEL = 341592.3847 VDWAALS = 231361.3630 EELEC = -2881603.3310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 78294.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644460.9598 EKtot = 487689.9701 EPtot = -2132150.9299 BOND = 20619.8055 ANGLE = 54286.6841 DIHED = 76358.4361 1-4 NB = 25184.0725 1-4 EEL = 341219.5911 VDWAALS = 229790.7906 EELEC = -2879610.3097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 78295.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644456.2847 EKtot = 487609.3415 EPtot = -2132065.6262 BOND = 20596.9727 ANGLE = 54098.5722 DIHED = 76249.3282 1-4 NB = 25332.2414 1-4 EEL = 341281.6235 VDWAALS = 232023.8240 EELEC = -2881648.1882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 78296.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644456.8405 EKtot = 488255.2281 EPtot = -2132712.0686 BOND = 20627.1827 ANGLE = 54532.8156 DIHED = 76267.6058 1-4 NB = 25272.1461 1-4 EEL = 341186.2404 VDWAALS = 230084.0507 EELEC = -2880682.1099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 78297.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644455.9271 EKtot = 488218.2746 EPtot = -2132674.2017 BOND = 20438.4251 ANGLE = 54636.9889 DIHED = 76059.3953 1-4 NB = 25277.4483 1-4 EEL = 341466.7811 VDWAALS = 230204.8391 EELEC = -2880758.0794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 78298.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644456.1045 EKtot = 487980.8656 EPtot = -2132436.9701 BOND = 20577.5560 ANGLE = 54426.1862 DIHED = 76294.8330 1-4 NB = 25286.2631 1-4 EEL = 341278.0018 VDWAALS = 231070.3233 EELEC = -2881370.1336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 78299.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644454.7415 EKtot = 487546.0595 EPtot = -2132000.8010 BOND = 20611.0867 ANGLE = 54681.9813 DIHED = 76188.5999 1-4 NB = 25183.3865 1-4 EEL = 341153.6437 VDWAALS = 229784.3644 EELEC = -2879603.8635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 78300.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644452.9173 EKtot = 487460.0902 EPtot = -2131913.0075 BOND = 20464.9084 ANGLE = 54873.0613 DIHED = 76248.8381 1-4 NB = 25229.9468 1-4 EEL = 341265.7173 VDWAALS = 230460.6810 EELEC = -2880456.1606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 78301.000 TEMP(K) = 319.45 PRESS = 0.0 Etot = -1644458.0712 EKtot = 488666.1328 EPtot = -2133124.2040 BOND = 20605.4826 ANGLE = 54619.8937 DIHED = 76288.7945 1-4 NB = 25177.4228 1-4 EEL = 341284.1477 VDWAALS = 230647.9236 EELEC = -2881747.8689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 78302.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644458.6979 EKtot = 487527.0255 EPtot = -2131985.7234 BOND = 20541.6847 ANGLE = 54836.9430 DIHED = 76281.7358 1-4 NB = 25373.5537 1-4 EEL = 341090.6065 VDWAALS = 231307.8662 EELEC = -2881418.1134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 78303.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644458.4596 EKtot = 487648.6228 EPtot = -2132107.0823 BOND = 20276.4597 ANGLE = 54785.4895 DIHED = 76345.8933 1-4 NB = 25316.0169 1-4 EEL = 341351.6803 VDWAALS = 231088.5509 EELEC = -2881271.1730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 78304.000 TEMP(K) = 318.19 PRESS = 0.0 Etot = -1644457.0565 EKtot = 486752.0675 EPtot = -2131209.1240 BOND = 20401.6394 ANGLE = 54454.8941 DIHED = 76270.9087 1-4 NB = 25434.5026 1-4 EEL = 341551.5697 VDWAALS = 231995.0891 EELEC = -2881317.7277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 78305.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644456.6406 EKtot = 487855.1000 EPtot = -2132311.7406 BOND = 20603.2673 ANGLE = 54506.6572 DIHED = 76327.5493 1-4 NB = 25183.5945 1-4 EEL = 341097.0426 VDWAALS = 230259.8157 EELEC = -2880289.6672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 78306.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644455.5653 EKtot = 488301.3077 EPtot = -2132756.8730 BOND = 20663.3588 ANGLE = 54106.3528 DIHED = 75999.0283 1-4 NB = 25420.4050 1-4 EEL = 341438.1270 VDWAALS = 231220.4035 EELEC = -2881604.5483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 78307.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644457.5080 EKtot = 488511.9728 EPtot = -2132969.4809 BOND = 20646.1181 ANGLE = 54541.1448 DIHED = 76362.5928 1-4 NB = 25133.7281 1-4 EEL = 341312.0519 VDWAALS = 230172.7128 EELEC = -2881137.8294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 78308.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644457.4828 EKtot = 488210.6591 EPtot = -2132668.1419 BOND = 20509.4985 ANGLE = 54223.3634 DIHED = 76298.5380 1-4 NB = 25245.4561 1-4 EEL = 341621.8602 VDWAALS = 229717.2339 EELEC = -2880284.0921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 78309.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644452.8643 EKtot = 487643.9042 EPtot = -2132096.7685 BOND = 20534.3503 ANGLE = 54356.2205 DIHED = 76178.9058 1-4 NB = 25182.9229 1-4 EEL = 341371.6098 VDWAALS = 230111.8542 EELEC = -2879832.6320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 78310.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644455.8793 EKtot = 487539.2806 EPtot = -2131995.1599 BOND = 20696.3767 ANGLE = 54086.6352 DIHED = 76242.4270 1-4 NB = 25152.3596 1-4 EEL = 341110.8038 VDWAALS = 231087.3050 EELEC = -2880371.0672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 78311.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644458.5844 EKtot = 488254.8394 EPtot = -2132713.4238 BOND = 20505.5138 ANGLE = 54376.9494 DIHED = 76114.5854 1-4 NB = 25190.4963 1-4 EEL = 341079.4123 VDWAALS = 230813.9374 EELEC = -2880794.3183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 78312.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644458.6902 EKtot = 487104.7627 EPtot = -2131563.4529 BOND = 20438.3817 ANGLE = 54247.2176 DIHED = 76258.6730 1-4 NB = 25373.8759 1-4 EEL = 341423.0417 VDWAALS = 230292.2360 EELEC = -2879596.8788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 78313.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644453.9634 EKtot = 487706.0010 EPtot = -2132159.9644 BOND = 20411.9958 ANGLE = 54300.2474 DIHED = 76278.5997 1-4 NB = 25318.5497 1-4 EEL = 341550.1137 VDWAALS = 230570.2815 EELEC = -2880589.7523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 78314.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644452.5667 EKtot = 487414.6857 EPtot = -2131867.2524 BOND = 20587.9766 ANGLE = 54334.3880 DIHED = 76273.4924 1-4 NB = 25303.8205 1-4 EEL = 341444.9808 VDWAALS = 231367.4845 EELEC = -2881179.3952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 78315.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644450.4933 EKtot = 487635.7962 EPtot = -2132086.2895 BOND = 20612.5020 ANGLE = 54475.9138 DIHED = 76246.8079 1-4 NB = 25142.7515 1-4 EEL = 341259.0813 VDWAALS = 229738.6252 EELEC = -2879561.9714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 78316.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644451.8890 EKtot = 487888.7102 EPtot = -2132340.5991 BOND = 20500.4581 ANGLE = 54083.4780 DIHED = 76090.7963 1-4 NB = 25286.2536 1-4 EEL = 341449.6658 VDWAALS = 230470.9474 EELEC = -2880222.1983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 78317.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644454.3872 EKtot = 487824.7975 EPtot = -2132279.1847 BOND = 20335.9404 ANGLE = 54256.2009 DIHED = 76242.6335 1-4 NB = 25288.0042 1-4 EEL = 341301.1127 VDWAALS = 231110.5994 EELEC = -2880813.6760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 78318.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644454.7833 EKtot = 488059.0125 EPtot = -2132513.7958 BOND = 20493.6206 ANGLE = 54394.8518 DIHED = 76358.4255 1-4 NB = 25295.2827 1-4 EEL = 340932.0362 VDWAALS = 229378.4534 EELEC = -2879366.4659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 78319.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644455.5132 EKtot = 487775.9867 EPtot = -2132231.4999 BOND = 20371.6632 ANGLE = 54219.8424 DIHED = 76387.4763 1-4 NB = 25413.8263 1-4 EEL = 341473.4360 VDWAALS = 229862.4050 EELEC = -2879960.1490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 78320.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644455.7385 EKtot = 487602.1447 EPtot = -2132057.8831 BOND = 20462.9499 ANGLE = 54089.8308 DIHED = 76255.7359 1-4 NB = 25264.5595 1-4 EEL = 341397.2256 VDWAALS = 230799.4352 EELEC = -2880327.6198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 78321.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644455.8657 EKtot = 487721.3537 EPtot = -2132177.2194 BOND = 20567.2487 ANGLE = 54323.9656 DIHED = 76280.8471 1-4 NB = 25269.6688 1-4 EEL = 341416.3147 VDWAALS = 229194.1810 EELEC = -2879229.4454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 78322.000 TEMP(K) = 319.47 PRESS = 0.0 Etot = -1644460.3741 EKtot = 488698.0149 EPtot = -2133158.3889 BOND = 20439.7809 ANGLE = 54369.7033 DIHED = 76173.6622 1-4 NB = 25212.2636 1-4 EEL = 341471.9387 VDWAALS = 229328.4779 EELEC = -2880154.2155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 78323.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644466.4632 EKtot = 487744.3208 EPtot = -2132210.7840 BOND = 20568.2088 ANGLE = 54102.6852 DIHED = 76249.9336 1-4 NB = 25285.9859 1-4 EEL = 341435.8475 VDWAALS = 230738.3349 EELEC = -2880591.7800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 78324.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644457.4968 EKtot = 487420.4229 EPtot = -2131877.9196 BOND = 20736.7497 ANGLE = 54223.2104 DIHED = 76255.5781 1-4 NB = 25336.6373 1-4 EEL = 341383.4639 VDWAALS = 229557.1142 EELEC = -2879370.6731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 78325.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644451.6709 EKtot = 487465.3072 EPtot = -2131916.9781 BOND = 20654.2483 ANGLE = 54653.2462 DIHED = 76267.4266 1-4 NB = 25229.5706 1-4 EEL = 341282.8834 VDWAALS = 230081.9671 EELEC = -2880086.3203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 78326.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644458.3135 EKtot = 487617.7434 EPtot = -2132076.0569 BOND = 20535.3187 ANGLE = 54120.9710 DIHED = 76291.9001 1-4 NB = 25260.6034 1-4 EEL = 341279.9015 VDWAALS = 230545.4951 EELEC = -2880110.2466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 78327.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644454.3952 EKtot = 487706.1156 EPtot = -2132160.5108 BOND = 20530.5716 ANGLE = 54334.2486 DIHED = 76171.8714 1-4 NB = 25102.4000 1-4 EEL = 341320.0754 VDWAALS = 230917.6966 EELEC = -2880537.3743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 78328.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644457.6760 EKtot = 487393.4629 EPtot = -2131851.1389 BOND = 20772.8140 ANGLE = 54075.1224 DIHED = 76219.7851 1-4 NB = 25259.5753 1-4 EEL = 341428.3781 VDWAALS = 231387.4400 EELEC = -2880994.2536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 78329.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644460.8418 EKtot = 487921.7710 EPtot = -2132382.6127 BOND = 20344.4423 ANGLE = 54589.5640 DIHED = 76221.6989 1-4 NB = 25229.2992 1-4 EEL = 341220.3868 VDWAALS = 230502.2104 EELEC = -2880490.2144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 78330.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644456.6416 EKtot = 487655.2398 EPtot = -2132111.8814 BOND = 20380.6695 ANGLE = 54230.4703 DIHED = 76284.6800 1-4 NB = 25275.3089 1-4 EEL = 341235.9808 VDWAALS = 230859.3493 EELEC = -2880378.3402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 78331.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644455.5474 EKtot = 487152.6074 EPtot = -2131608.1548 BOND = 20510.0128 ANGLE = 54258.3424 DIHED = 76204.0277 1-4 NB = 25237.8601 1-4 EEL = 341348.7472 VDWAALS = 232147.0635 EELEC = -2881314.2083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 78332.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644462.7706 EKtot = 487586.3609 EPtot = -2132049.1316 BOND = 20447.3282 ANGLE = 54145.4831 DIHED = 76189.7880 1-4 NB = 25233.0565 1-4 EEL = 341581.0123 VDWAALS = 229746.4312 EELEC = -2879392.2309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 78333.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644459.1949 EKtot = 488173.0930 EPtot = -2132632.2879 BOND = 20648.3936 ANGLE = 53933.4538 DIHED = 76278.0720 1-4 NB = 25211.8430 1-4 EEL = 341171.8952 VDWAALS = 229624.0236 EELEC = -2879499.9691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 78334.000 TEMP(K) = 318.26 PRESS = 0.0 Etot = -1644452.3663 EKtot = 486848.7845 EPtot = -2131301.1508 BOND = 20320.5060 ANGLE = 54172.7995 DIHED = 76138.2992 1-4 NB = 25358.0637 1-4 EEL = 341369.7614 VDWAALS = 229537.7314 EELEC = -2878198.3121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 78335.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644455.3095 EKtot = 487708.6313 EPtot = -2132163.9409 BOND = 20598.2857 ANGLE = 54264.5572 DIHED = 76151.5268 1-4 NB = 25151.9369 1-4 EEL = 340870.0441 VDWAALS = 231406.7665 EELEC = -2880607.0580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 78336.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644453.4048 EKtot = 487475.2421 EPtot = -2131928.6470 BOND = 20641.1937 ANGLE = 54231.6851 DIHED = 76302.0396 1-4 NB = 25281.4094 1-4 EEL = 341237.9052 VDWAALS = 230033.8017 EELEC = -2879656.6816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 78337.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644456.3256 EKtot = 487655.2815 EPtot = -2132111.6071 BOND = 20516.6915 ANGLE = 54043.5561 DIHED = 76236.1767 1-4 NB = 25393.7455 1-4 EEL = 341571.5475 VDWAALS = 230399.6098 EELEC = -2880272.9343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 78338.000 TEMP(K) = 319.61 PRESS = 0.0 Etot = -1644459.9662 EKtot = 488913.7527 EPtot = -2133373.7190 BOND = 20347.6750 ANGLE = 54239.9519 DIHED = 76227.2513 1-4 NB = 25292.6539 1-4 EEL = 341350.0531 VDWAALS = 230531.9418 EELEC = -2881363.2459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 78339.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644453.9580 EKtot = 487850.6730 EPtot = -2132304.6310 BOND = 20294.6696 ANGLE = 54277.3168 DIHED = 75996.9900 1-4 NB = 25327.3003 1-4 EEL = 341419.8990 VDWAALS = 230261.0531 EELEC = -2879881.8599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 78340.000 TEMP(K) = 318.15 PRESS = 0.0 Etot = -1644451.7825 EKtot = 486683.9920 EPtot = -2131135.7744 BOND = 20575.8338 ANGLE = 54408.8886 DIHED = 76290.6350 1-4 NB = 25254.5464 1-4 EEL = 341304.6976 VDWAALS = 229784.7113 EELEC = -2878755.0872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 78341.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644455.5360 EKtot = 487956.6532 EPtot = -2132412.1892 BOND = 20452.7648 ANGLE = 54132.6627 DIHED = 76212.8301 1-4 NB = 25325.7536 1-4 EEL = 341460.6521 VDWAALS = 231217.0933 EELEC = -2881213.9459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 78342.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644460.0803 EKtot = 487706.3816 EPtot = -2132166.4618 BOND = 20374.2770 ANGLE = 54190.0726 DIHED = 76257.2262 1-4 NB = 25318.1910 1-4 EEL = 341517.6196 VDWAALS = 230366.1233 EELEC = -2880189.9715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 78343.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644466.8068 EKtot = 488128.7653 EPtot = -2132595.5722 BOND = 20371.4445 ANGLE = 54079.1664 DIHED = 76154.9296 1-4 NB = 25252.7586 1-4 EEL = 341620.5328 VDWAALS = 229991.5960 EELEC = -2880066.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 78344.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644453.9010 EKtot = 488364.8964 EPtot = -2132818.7974 BOND = 20412.5435 ANGLE = 54283.0336 DIHED = 76035.7057 1-4 NB = 25210.6580 1-4 EEL = 341510.6827 VDWAALS = 230614.0525 EELEC = -2880885.4734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 78345.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644451.6489 EKtot = 487892.4488 EPtot = -2132344.0977 BOND = 20616.2317 ANGLE = 53958.1309 DIHED = 76129.3055 1-4 NB = 25298.4336 1-4 EEL = 341511.5008 VDWAALS = 231939.3849 EELEC = -2881797.0851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 78346.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644454.2064 EKtot = 487802.9629 EPtot = -2132257.1694 BOND = 20612.8908 ANGLE = 54262.2449 DIHED = 76140.7714 1-4 NB = 25298.1879 1-4 EEL = 341381.3506 VDWAALS = 231758.1068 EELEC = -2881710.7218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 78347.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644458.3864 EKtot = 488145.1923 EPtot = -2132603.5787 BOND = 20409.0891 ANGLE = 54107.1120 DIHED = 76200.8753 1-4 NB = 25232.2864 1-4 EEL = 341320.4269 VDWAALS = 230796.2534 EELEC = -2880669.6217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 78348.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644457.4392 EKtot = 487779.7807 EPtot = -2132237.2200 BOND = 20540.4471 ANGLE = 54183.9394 DIHED = 76333.8920 1-4 NB = 25220.1954 1-4 EEL = 341361.5975 VDWAALS = 229619.9375 EELEC = -2879497.2289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 78349.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644457.8357 EKtot = 488167.9660 EPtot = -2132625.8017 BOND = 20497.1076 ANGLE = 54428.1041 DIHED = 76186.1346 1-4 NB = 25231.7502 1-4 EEL = 341187.7699 VDWAALS = 230746.1929 EELEC = -2880902.8611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 78350.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644459.9283 EKtot = 488191.5477 EPtot = -2132651.4760 BOND = 20501.7084 ANGLE = 53950.2380 DIHED = 75891.0861 1-4 NB = 25300.0401 1-4 EEL = 341580.1346 VDWAALS = 231383.4534 EELEC = -2881258.1365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 78351.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644460.6212 EKtot = 487905.1145 EPtot = -2132365.7358 BOND = 20486.8363 ANGLE = 54122.4492 DIHED = 76150.8287 1-4 NB = 25224.1572 1-4 EEL = 341390.5805 VDWAALS = 230479.1762 EELEC = -2880219.7638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 78352.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644464.9960 EKtot = 488148.3300 EPtot = -2132613.3260 BOND = 20409.0702 ANGLE = 54120.8952 DIHED = 76223.6231 1-4 NB = 25280.0399 1-4 EEL = 341449.5170 VDWAALS = 231567.8160 EELEC = -2881664.2874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 78353.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644456.4047 EKtot = 487750.8705 EPtot = -2132207.2752 BOND = 20540.6226 ANGLE = 54251.3248 DIHED = 76173.1655 1-4 NB = 25179.0384 1-4 EEL = 341540.8903 VDWAALS = 230853.0308 EELEC = -2880745.3474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 78354.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644460.8786 EKtot = 488122.3225 EPtot = -2132583.2011 BOND = 20506.3360 ANGLE = 53992.4804 DIHED = 76228.2278 1-4 NB = 25262.7887 1-4 EEL = 341467.9861 VDWAALS = 230271.8954 EELEC = -2880312.9156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 78355.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644455.9213 EKtot = 487357.0288 EPtot = -2131812.9501 BOND = 20433.5429 ANGLE = 54365.5330 DIHED = 76123.0039 1-4 NB = 25355.8803 1-4 EEL = 341448.8496 VDWAALS = 230984.3473 EELEC = -2880524.1072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 78356.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644458.3251 EKtot = 488041.3764 EPtot = -2132499.7016 BOND = 20441.1375 ANGLE = 54223.0207 DIHED = 76174.0272 1-4 NB = 25234.4915 1-4 EEL = 341338.7897 VDWAALS = 230495.9649 EELEC = -2880407.1331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 78357.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644457.9449 EKtot = 487421.4743 EPtot = -2131879.4192 BOND = 20441.8623 ANGLE = 54320.5487 DIHED = 76110.8480 1-4 NB = 25288.5737 1-4 EEL = 341427.4968 VDWAALS = 231177.3271 EELEC = -2880646.0758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 78358.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644460.6930 EKtot = 488235.7210 EPtot = -2132696.4139 BOND = 20488.4704 ANGLE = 54276.2252 DIHED = 76234.6340 1-4 NB = 25306.9898 1-4 EEL = 341388.8876 VDWAALS = 230765.6963 EELEC = -2881157.3173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 78359.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644457.1016 EKtot = 487630.8536 EPtot = -2132087.9551 BOND = 20590.5558 ANGLE = 54220.4881 DIHED = 76368.7879 1-4 NB = 25292.8623 1-4 EEL = 341102.9906 VDWAALS = 230531.5171 EELEC = -2880195.1569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 78360.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644462.6985 EKtot = 488399.8044 EPtot = -2132862.5029 BOND = 20422.4703 ANGLE = 54149.0660 DIHED = 76278.2922 1-4 NB = 25330.6443 1-4 EEL = 341251.6969 VDWAALS = 230919.7664 EELEC = -2881214.4389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 78361.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644455.4635 EKtot = 488206.1892 EPtot = -2132661.6526 BOND = 20531.1256 ANGLE = 54334.0473 DIHED = 76223.4476 1-4 NB = 25234.4974 1-4 EEL = 341163.7439 VDWAALS = 230385.5954 EELEC = -2880534.1098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 78362.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644460.6535 EKtot = 488040.1205 EPtot = -2132500.7740 BOND = 20754.4140 ANGLE = 54412.5402 DIHED = 76202.2418 1-4 NB = 25212.1601 1-4 EEL = 341267.9417 VDWAALS = 230022.2230 EELEC = -2880372.2948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 78363.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644455.6106 EKtot = 487633.5866 EPtot = -2132089.1972 BOND = 20565.9138 ANGLE = 54630.4947 DIHED = 76102.3889 1-4 NB = 25200.7111 1-4 EEL = 341207.2264 VDWAALS = 230782.0896 EELEC = -2880578.0216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 78364.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644451.8799 EKtot = 487367.4088 EPtot = -2131819.2886 BOND = 20576.8578 ANGLE = 54515.7004 DIHED = 76286.0580 1-4 NB = 25092.7809 1-4 EEL = 341234.7502 VDWAALS = 230704.4562 EELEC = -2880229.8921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 78365.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644452.0394 EKtot = 487635.0618 EPtot = -2132087.1012 BOND = 20611.1118 ANGLE = 54712.5500 DIHED = 76265.2522 1-4 NB = 25146.4858 1-4 EEL = 340863.6052 VDWAALS = 230950.8309 EELEC = -2880636.9370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 78366.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644456.3175 EKtot = 488176.1143 EPtot = -2132632.4318 BOND = 20706.4928 ANGLE = 54437.6932 DIHED = 76157.5819 1-4 NB = 25248.0918 1-4 EEL = 341223.4808 VDWAALS = 229655.8160 EELEC = -2880061.5882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 78367.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644457.1805 EKtot = 487427.4860 EPtot = -2131884.6665 BOND = 20425.7497 ANGLE = 54493.0469 DIHED = 76203.7885 1-4 NB = 25187.4381 1-4 EEL = 341296.8167 VDWAALS = 229641.4559 EELEC = -2879132.9621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 78368.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644460.4873 EKtot = 487790.2294 EPtot = -2132250.7167 BOND = 20640.7073 ANGLE = 54364.0645 DIHED = 76339.4696 1-4 NB = 25218.6525 1-4 EEL = 341111.5124 VDWAALS = 229251.7884 EELEC = -2879176.9115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 78369.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644457.6227 EKtot = 488657.7153 EPtot = -2133115.3381 BOND = 20546.0690 ANGLE = 54142.3369 DIHED = 76342.3824 1-4 NB = 25164.5388 1-4 EEL = 341130.8506 VDWAALS = 231623.2327 EELEC = -2882064.7484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 78370.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644451.7084 EKtot = 487941.6640 EPtot = -2132393.3725 BOND = 20591.4914 ANGLE = 54170.6667 DIHED = 76222.4366 1-4 NB = 25275.1289 1-4 EEL = 341364.3566 VDWAALS = 231415.2440 EELEC = -2881432.6968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 78371.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644457.3331 EKtot = 487820.6264 EPtot = -2132277.9594 BOND = 20330.8659 ANGLE = 54299.1435 DIHED = 76188.2668 1-4 NB = 25204.5455 1-4 EEL = 341279.9714 VDWAALS = 229934.2536 EELEC = -2879515.0062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 78372.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644454.1514 EKtot = 488233.9656 EPtot = -2132688.1170 BOND = 20437.3725 ANGLE = 54139.6941 DIHED = 76141.9807 1-4 NB = 25216.0539 1-4 EEL = 341050.7105 VDWAALS = 230082.1744 EELEC = -2879756.1030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 78373.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644450.9589 EKtot = 487223.9270 EPtot = -2131674.8860 BOND = 20381.4799 ANGLE = 54475.3814 DIHED = 76301.5496 1-4 NB = 25283.5343 1-4 EEL = 341126.0437 VDWAALS = 231069.5137 EELEC = -2880312.3885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 78374.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644458.4833 EKtot = 488190.2250 EPtot = -2132648.7082 BOND = 20540.4831 ANGLE = 53946.9799 DIHED = 76208.7455 1-4 NB = 25302.5336 1-4 EEL = 341169.6352 VDWAALS = 231111.1229 EELEC = -2880928.2085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 78375.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644451.1244 EKtot = 487882.4154 EPtot = -2132333.5398 BOND = 20461.0211 ANGLE = 54174.4790 DIHED = 76212.3791 1-4 NB = 25172.0683 1-4 EEL = 341511.4459 VDWAALS = 230187.7419 EELEC = -2880052.6751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 78376.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644458.9526 EKtot = 488359.0424 EPtot = -2132817.9950 BOND = 20380.6924 ANGLE = 53998.5773 DIHED = 76216.0821 1-4 NB = 25349.4624 1-4 EEL = 341404.6229 VDWAALS = 230747.3717 EELEC = -2880914.8039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 78377.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644455.7568 EKtot = 487953.7437 EPtot = -2132409.5005 BOND = 20551.8547 ANGLE = 54245.9135 DIHED = 76156.3622 1-4 NB = 25241.4977 1-4 EEL = 341246.4009 VDWAALS = 231461.7176 EELEC = -2881313.2471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 78378.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644454.2946 EKtot = 488019.3548 EPtot = -2132473.6493 BOND = 20435.6889 ANGLE = 54248.8464 DIHED = 76368.4789 1-4 NB = 25248.6349 1-4 EEL = 341287.6189 VDWAALS = 229870.4803 EELEC = -2879933.3977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 78379.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644457.6414 EKtot = 488331.2172 EPtot = -2132788.8586 BOND = 20390.5339 ANGLE = 54245.0159 DIHED = 76340.7385 1-4 NB = 25239.6768 1-4 EEL = 341355.7290 VDWAALS = 230817.3466 EELEC = -2881177.8994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 78380.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644453.8277 EKtot = 487545.5572 EPtot = -2131999.3850 BOND = 20499.0657 ANGLE = 54476.8855 DIHED = 76163.7573 1-4 NB = 25306.5629 1-4 EEL = 341569.6733 VDWAALS = 230923.6144 EELEC = -2880938.9439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 78381.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644455.2453 EKtot = 487226.2185 EPtot = -2131681.4638 BOND = 20516.4105 ANGLE = 54186.3797 DIHED = 76305.6424 1-4 NB = 25313.3787 1-4 EEL = 341326.2970 VDWAALS = 230718.9604 EELEC = -2880048.5325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 78382.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644455.4796 EKtot = 487296.7532 EPtot = -2131752.2328 BOND = 20478.5607 ANGLE = 54321.7412 DIHED = 76234.4099 1-4 NB = 25316.7710 1-4 EEL = 341370.4400 VDWAALS = 230060.9810 EELEC = -2879535.1366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 78383.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644448.8356 EKtot = 487472.7629 EPtot = -2131921.5985 BOND = 20551.0979 ANGLE = 54623.2334 DIHED = 76160.3491 1-4 NB = 25214.7887 1-4 EEL = 341279.9170 VDWAALS = 230521.3761 EELEC = -2880272.3606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 78384.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644456.5895 EKtot = 487876.1017 EPtot = -2132332.6911 BOND = 20485.9286 ANGLE = 54168.1019 DIHED = 76107.5168 1-4 NB = 25317.8004 1-4 EEL = 341321.0864 VDWAALS = 231633.4846 EELEC = -2881366.6099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 78385.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644460.3167 EKtot = 487325.0406 EPtot = -2131785.3573 BOND = 20713.4351 ANGLE = 53960.3391 DIHED = 76154.8487 1-4 NB = 25251.1629 1-4 EEL = 341419.2339 VDWAALS = 229258.8488 EELEC = -2878543.2257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 78386.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644458.4819 EKtot = 487353.3724 EPtot = -2131811.8543 BOND = 20437.7685 ANGLE = 54378.4380 DIHED = 76242.2510 1-4 NB = 25299.9698 1-4 EEL = 341295.4630 VDWAALS = 229510.3066 EELEC = -2878976.0512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 78387.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644451.8057 EKtot = 487845.0244 EPtot = -2132296.8301 BOND = 20400.2125 ANGLE = 54189.0119 DIHED = 76265.8040 1-4 NB = 25220.0175 1-4 EEL = 341316.5219 VDWAALS = 229962.0347 EELEC = -2879650.4326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 78388.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644461.1989 EKtot = 488411.4683 EPtot = -2132872.6672 BOND = 20552.0514 ANGLE = 54442.7539 DIHED = 76171.2250 1-4 NB = 25135.8612 1-4 EEL = 341092.3311 VDWAALS = 229977.3502 EELEC = -2880244.2400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 78389.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644453.5930 EKtot = 487371.7050 EPtot = -2131825.2980 BOND = 20489.7987 ANGLE = 54567.9911 DIHED = 76115.4895 1-4 NB = 25310.0198 1-4 EEL = 341141.9983 VDWAALS = 230782.4277 EELEC = -2880233.0231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 78390.000 TEMP(K) = 319.54 PRESS = 0.0 Etot = -1644460.2596 EKtot = 488809.2385 EPtot = -2133269.4981 BOND = 20474.4909 ANGLE = 54016.9060 DIHED = 76174.5990 1-4 NB = 25246.2199 1-4 EEL = 341456.4095 VDWAALS = 230227.3889 EELEC = -2880865.5124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 78391.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644449.8837 EKtot = 488221.4086 EPtot = -2132671.2923 BOND = 20435.0012 ANGLE = 54493.0464 DIHED = 76144.2435 1-4 NB = 25238.6075 1-4 EEL = 341351.9784 VDWAALS = 231166.7660 EELEC = -2881500.9352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 78392.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644456.2561 EKtot = 488138.7578 EPtot = -2132595.0138 BOND = 20414.6500 ANGLE = 54094.8721 DIHED = 76330.3721 1-4 NB = 25267.5607 1-4 EEL = 341222.9158 VDWAALS = 229870.1963 EELEC = -2879795.5808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 78393.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644457.1889 EKtot = 487929.5698 EPtot = -2132386.7587 BOND = 20409.4271 ANGLE = 54126.9816 DIHED = 76164.4047 1-4 NB = 25241.5591 1-4 EEL = 341221.1664 VDWAALS = 229842.3752 EELEC = -2879392.6728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 78394.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644455.9495 EKtot = 487836.9628 EPtot = -2132292.9124 BOND = 20372.8103 ANGLE = 54312.6603 DIHED = 76200.7088 1-4 NB = 25241.5240 1-4 EEL = 341301.7561 VDWAALS = 230094.1556 EELEC = -2879816.5275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 78395.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644453.9866 EKtot = 488001.8502 EPtot = -2132455.8368 BOND = 20520.6285 ANGLE = 54266.8620 DIHED = 76285.1425 1-4 NB = 25190.3243 1-4 EEL = 340780.4325 VDWAALS = 230694.1733 EELEC = -2880193.3999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 78396.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644455.2026 EKtot = 488220.2902 EPtot = -2132675.4927 BOND = 20483.2933 ANGLE = 54404.4472 DIHED = 76476.4989 1-4 NB = 25144.0120 1-4 EEL = 341184.7434 VDWAALS = 230356.1148 EELEC = -2880724.6024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 78397.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644461.7558 EKtot = 488424.7350 EPtot = -2132886.4909 BOND = 20534.8479 ANGLE = 54253.1974 DIHED = 76155.6674 1-4 NB = 25233.4237 1-4 EEL = 341206.6818 VDWAALS = 229766.4937 EELEC = -2880036.8028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 78398.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644457.5203 EKtot = 487741.9248 EPtot = -2132199.4452 BOND = 20648.8545 ANGLE = 54671.9981 DIHED = 76157.7065 1-4 NB = 25186.7548 1-4 EEL = 341168.0576 VDWAALS = 230533.2121 EELEC = -2880566.0288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 78399.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644461.5545 EKtot = 488588.6912 EPtot = -2133050.2457 BOND = 20678.4095 ANGLE = 54313.8726 DIHED = 76368.7382 1-4 NB = 25188.6880 1-4 EEL = 341126.0747 VDWAALS = 231463.7037 EELEC = -2882189.7324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 78400.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644460.2927 EKtot = 488158.4356 EPtot = -2132618.7283 BOND = 20476.1196 ANGLE = 54449.0487 DIHED = 76216.6118 1-4 NB = 25193.6940 1-4 EEL = 341299.5670 VDWAALS = 230051.0449 EELEC = -2880304.8144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 78400.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644459.9299 EKtot = 487815.2254 EPtot = -2132275.1553 BOND = 20488.1369 ANGLE = 54329.3891 DIHED = 76222.5441 1-4 NB = 25269.5431 1-4 EEL = 341249.5001 VDWAALS = 230625.0621 EELEC = -2880459.3308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 78400.000 TEMP(K) = 0.27 PRESS = 0.0 Etot = 4.2203 EKtot = 414.0701 EPtot = 414.9690 BOND = 111.9940 ANGLE = 180.6596 DIHED = 97.4713 1-4 NB = 69.0778 1-4 EEL = 167.4280 VDWAALS = 720.7075 EELEC = 864.0194 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 4.3781 Ewald error estimate: 0.1965E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 10785.62 24.05 | Nonbond 31966.77 71.29 | Bond 12.00 0.03 | Angle 92.93 0.21 | Dihedral 387.13 0.86 | Shake 814.34 1.82 | RunMD 783.78 1.75 | Other 0.63 0.00 | ------------------------------ | Total 44843.19 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4153.56 9.26 | Build List 1410.28 3.14 | --------------------------------- | Total 5563.84 12.41 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16462.79 36.71 | Exclude Masked 476.11 1.06 | Other 1460.88 3.26 | --------------------------------- | Total 18399.79 41.03 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 502.22 1.12 | Grid Charges 545.68 1.22 | Scalar Sum 1981.58 4.42 | Gradient Sum 944.37 2.11 | FFT 3805.76 8.49 | --------------------------------- | Total 7779.61 17.35 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 208.38 0.46 | Image Reassign 14.20 0.03 | FFT Reassign 0.58 0.00 | ------------------------------------ | Total 223.15 0.50 | Master Setup CPU time: 5.94 seconds | Master NonSetup CPU time: 46882.27 seconds | Master Total CPU time: 46888.21 seconds 13.02 hours | Master Setup wall time: 6 seconds | Master NonSetup wall time: 46970 seconds | Master Total wall time: 46976 seconds 13.05 hours