------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 03/30/2009 at 07:53:18 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp350_prod33.out | INPCRD: 116_1XCK_apo_temp350_prod32.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp350_prod33.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp350_prod33.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 = 67900.000 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) = 67901.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1527030.9522 EKtot = 533502.0553 EPtot = -2060533.0074 BOND = 21964.8348 ANGLE = 58639.6027 DIHED = 77198.6687 1-4 NB = 25638.3628 1-4 EEL = 340995.9993 VDWAALS = 216767.8335 EELEC = -2801738.3092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 67902.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1527033.8531 EKtot = 533692.4026 EPtot = -2060726.2558 BOND = 21821.7920 ANGLE = 58263.7688 DIHED = 77267.7363 1-4 NB = 25572.2528 1-4 EEL = 341169.0408 VDWAALS = 218164.8441 EELEC = -2802985.6906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 67903.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527026.6918 EKtot = 532547.1409 EPtot = -2059573.8327 BOND = 22069.0811 ANGLE = 58303.3161 DIHED = 77509.6207 1-4 NB = 25683.7129 1-4 EEL = 341187.2708 VDWAALS = 217230.2133 EELEC = -2801557.0476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 67904.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527030.0786 EKtot = 532314.6112 EPtot = -2059344.6898 BOND = 22031.5214 ANGLE = 58311.2890 DIHED = 77443.2433 1-4 NB = 25644.7818 1-4 EEL = 341247.5946 VDWAALS = 217726.0449 EELEC = -2801749.1648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 67905.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527027.5607 EKtot = 532847.0091 EPtot = -2059874.5698 BOND = 21934.2771 ANGLE = 58481.3063 DIHED = 77502.3612 1-4 NB = 25591.5643 1-4 EEL = 341336.0682 VDWAALS = 217592.5634 EELEC = -2802312.7103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 67906.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1527034.7687 EKtot = 533523.0179 EPtot = -2060557.7865 BOND = 22076.9456 ANGLE = 58351.3155 DIHED = 77545.8637 1-4 NB = 25646.0686 1-4 EEL = 341200.2259 VDWAALS = 216299.2442 EELEC = -2801677.4500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 67907.000 TEMP(K) = 347.71 PRESS = 0.0 Etot = -1527025.4838 EKtot = 531898.7763 EPtot = -2058924.2601 BOND = 22048.2172 ANGLE = 58612.3971 DIHED = 77483.5843 1-4 NB = 25635.9037 1-4 EEL = 341562.3560 VDWAALS = 215196.7913 EELEC = -2799463.5098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 67908.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527027.5778 EKtot = 532769.3550 EPtot = -2059796.9329 BOND = 21793.1735 ANGLE = 58487.4789 DIHED = 77374.2467 1-4 NB = 25665.1134 1-4 EEL = 341449.0818 VDWAALS = 216330.0780 EELEC = -2800896.1052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 67909.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527026.2507 EKtot = 532325.5455 EPtot = -2059351.7962 BOND = 21988.1573 ANGLE = 58872.0223 DIHED = 77256.7475 1-4 NB = 25738.3724 1-4 EEL = 341582.2042 VDWAALS = 216749.4266 EELEC = -2801538.7264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 67910.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1527030.9117 EKtot = 532617.0735 EPtot = -2059647.9852 BOND = 21905.6776 ANGLE = 58375.0206 DIHED = 77291.7026 1-4 NB = 25713.4381 1-4 EEL = 341420.6703 VDWAALS = 217204.4595 EELEC = -2801558.9540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 67911.000 TEMP(K) = 349.11 PRESS = 0.0 Etot = -1527035.5184 EKtot = 534041.2077 EPtot = -2061076.7261 BOND = 22135.1601 ANGLE = 58407.5645 DIHED = 77431.5499 1-4 NB = 25553.5791 1-4 EEL = 341238.3766 VDWAALS = 217812.8744 EELEC = -2803655.8308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 67912.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1527035.1900 EKtot = 533321.1626 EPtot = -2060356.3526 BOND = 21937.3566 ANGLE = 58550.7019 DIHED = 77463.0967 1-4 NB = 25602.4088 1-4 EEL = 341275.2705 VDWAALS = 219216.3794 EELEC = -2804401.5665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 67913.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527029.9307 EKtot = 532704.3566 EPtot = -2059734.2874 BOND = 21992.6470 ANGLE = 58633.6189 DIHED = 77438.4078 1-4 NB = 25687.5913 1-4 EEL = 341264.7955 VDWAALS = 217637.4454 EELEC = -2802388.7932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 67914.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527034.7200 EKtot = 532736.7487 EPtot = -2059771.4687 BOND = 22132.8928 ANGLE = 58365.4676 DIHED = 77349.5767 1-4 NB = 25562.9600 1-4 EEL = 341299.4206 VDWAALS = 217040.6565 EELEC = -2801522.4430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 67915.000 TEMP(K) = 347.53 PRESS = 0.0 Etot = -1527024.0838 EKtot = 531628.9273 EPtot = -2058653.0111 BOND = 21981.2480 ANGLE = 58647.6357 DIHED = 77447.2539 1-4 NB = 25549.5482 1-4 EEL = 341157.5843 VDWAALS = 217086.1957 EELEC = -2800522.4770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 67916.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527032.1947 EKtot = 532953.7744 EPtot = -2059985.9691 BOND = 22152.3578 ANGLE = 58427.9502 DIHED = 77450.9127 1-4 NB = 25652.2129 1-4 EEL = 341256.0207 VDWAALS = 217020.7014 EELEC = -2801946.1248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 67917.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527033.5572 EKtot = 532777.8533 EPtot = -2059811.4105 BOND = 21729.2742 ANGLE = 58195.4722 DIHED = 77479.7371 1-4 NB = 25750.5686 1-4 EEL = 341429.6065 VDWAALS = 216622.8905 EELEC = -2801018.9596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 67918.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527029.9061 EKtot = 532799.8609 EPtot = -2059829.7669 BOND = 22117.6940 ANGLE = 58519.9747 DIHED = 77422.3918 1-4 NB = 25596.3760 1-4 EEL = 340780.3228 VDWAALS = 217593.1545 EELEC = -2801859.6806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 67919.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1527028.3030 EKtot = 532168.4180 EPtot = -2059196.7210 BOND = 22314.5107 ANGLE = 58232.2792 DIHED = 77513.9159 1-4 NB = 25482.5976 1-4 EEL = 340943.6841 VDWAALS = 217160.3895 EELEC = -2800844.0981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 67920.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527032.7900 EKtot = 533027.0423 EPtot = -2060059.8323 BOND = 21914.5159 ANGLE = 58545.0285 DIHED = 77317.8540 1-4 NB = 25549.1760 1-4 EEL = 341553.2626 VDWAALS = 217880.9062 EELEC = -2802820.5754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 67921.000 TEMP(K) = 347.66 PRESS = 0.0 Etot = -1527025.6901 EKtot = 531818.0863 EPtot = -2058843.7763 BOND = 22251.3835 ANGLE = 58293.9130 DIHED = 77406.9711 1-4 NB = 25741.6240 1-4 EEL = 341330.0406 VDWAALS = 216381.5045 EELEC = -2800249.2131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 67922.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527029.0380 EKtot = 533262.6152 EPtot = -2060291.6532 BOND = 22304.8592 ANGLE = 58598.6010 DIHED = 77354.4392 1-4 NB = 25608.3112 1-4 EEL = 341059.1555 VDWAALS = 216354.0404 EELEC = -2801571.0597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 67923.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527030.3382 EKtot = 533205.6926 EPtot = -2060236.0308 BOND = 21906.7298 ANGLE = 58744.8846 DIHED = 77404.2689 1-4 NB = 25639.4403 1-4 EEL = 341038.1674 VDWAALS = 217122.4176 EELEC = -2802091.9395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 67924.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527029.6241 EKtot = 532658.7698 EPtot = -2059688.3938 BOND = 22234.7812 ANGLE = 58336.3707 DIHED = 77589.5580 1-4 NB = 25673.0937 1-4 EEL = 341329.1947 VDWAALS = 216551.7347 EELEC = -2801403.1267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 67925.000 TEMP(K) = 349.05 PRESS = 0.0 Etot = -1527034.2429 EKtot = 533948.8618 EPtot = -2060983.1047 BOND = 22040.1784 ANGLE = 58258.1224 DIHED = 77619.8591 1-4 NB = 25595.4446 1-4 EEL = 341258.3547 VDWAALS = 214851.4275 EELEC = -2800606.4913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 67926.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1527032.7483 EKtot = 532687.6289 EPtot = -2059720.3772 BOND = 22196.4335 ANGLE = 58587.5719 DIHED = 77581.0244 1-4 NB = 25723.8661 1-4 EEL = 341228.1380 VDWAALS = 216049.9415 EELEC = -2801087.3527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 67927.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527036.1165 EKtot = 533177.5980 EPtot = -2060213.7145 BOND = 22000.1435 ANGLE = 58583.8877 DIHED = 77650.0041 1-4 NB = 25601.3007 1-4 EEL = 341298.7668 VDWAALS = 217557.8675 EELEC = -2802905.6848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 67928.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527025.4502 EKtot = 533308.0345 EPtot = -2060333.4847 BOND = 22278.2325 ANGLE = 58203.7085 DIHED = 77399.3409 1-4 NB = 25668.5391 1-4 EEL = 341018.6790 VDWAALS = 217703.0355 EELEC = -2802605.0203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 67929.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527032.7177 EKtot = 533201.4938 EPtot = -2060234.2114 BOND = 22042.7681 ANGLE = 58502.9550 DIHED = 77306.9221 1-4 NB = 25541.0731 1-4 EEL = 341141.8331 VDWAALS = 218707.7438 EELEC = -2803477.5065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 67930.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1527032.7717 EKtot = 533562.4139 EPtot = -2060595.1856 BOND = 21946.0757 ANGLE = 58578.5083 DIHED = 77548.0373 1-4 NB = 25594.4652 1-4 EEL = 341172.3186 VDWAALS = 217184.1902 EELEC = -2802618.7808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 67931.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527027.2745 EKtot = 533044.0165 EPtot = -2060071.2909 BOND = 22178.8236 ANGLE = 58704.7462 DIHED = 77488.4528 1-4 NB = 25701.8980 1-4 EEL = 341067.1710 VDWAALS = 217295.0499 EELEC = -2802507.4325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 67932.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1527028.6887 EKtot = 533821.2425 EPtot = -2060849.9312 BOND = 21906.4385 ANGLE = 58560.6087 DIHED = 77517.5900 1-4 NB = 25746.0994 1-4 EEL = 341193.9508 VDWAALS = 217504.6511 EELEC = -2803279.2698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 67933.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527024.8332 EKtot = 533313.1115 EPtot = -2060337.9447 BOND = 22178.9522 ANGLE = 58393.2499 DIHED = 77329.2571 1-4 NB = 25715.1156 1-4 EEL = 341231.0566 VDWAALS = 218765.8896 EELEC = -2803951.4657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 67934.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527026.6678 EKtot = 532784.7790 EPtot = -2059811.4468 BOND = 22174.8545 ANGLE = 58771.5363 DIHED = 77609.4646 1-4 NB = 25662.4326 1-4 EEL = 341063.8241 VDWAALS = 219100.5038 EELEC = -2804194.0627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 67935.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1527028.5393 EKtot = 532095.8577 EPtot = -2059124.3970 BOND = 22058.5127 ANGLE = 59116.9069 DIHED = 77508.0178 1-4 NB = 25693.9383 1-4 EEL = 341213.6736 VDWAALS = 218196.7809 EELEC = -2802912.2272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 67936.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527031.2549 EKtot = 532800.1725 EPtot = -2059831.4274 BOND = 22279.9188 ANGLE = 58764.7607 DIHED = 77373.7540 1-4 NB = 25652.8528 1-4 EEL = 341264.3009 VDWAALS = 216616.5386 EELEC = -2801783.5533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 67937.000 TEMP(K) = 347.76 PRESS = 0.0 Etot = -1527028.6521 EKtot = 531971.8205 EPtot = -2059000.4725 BOND = 22465.6751 ANGLE = 58570.9612 DIHED = 77505.1964 1-4 NB = 25567.3720 1-4 EEL = 341275.0476 VDWAALS = 217734.8926 EELEC = -2802119.6174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 67938.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527033.2846 EKtot = 533153.9094 EPtot = -2060187.1939 BOND = 22014.9080 ANGLE = 58764.8485 DIHED = 77566.0978 1-4 NB = 25678.3552 1-4 EEL = 341298.0289 VDWAALS = 217957.4462 EELEC = -2803466.8785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 67939.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527032.8523 EKtot = 532998.8149 EPtot = -2060031.6672 BOND = 22009.5173 ANGLE = 58431.6556 DIHED = 77486.4118 1-4 NB = 25707.4888 1-4 EEL = 341257.2095 VDWAALS = 217381.3711 EELEC = -2802305.3211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 67940.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527026.4531 EKtot = 532704.1981 EPtot = -2059730.6511 BOND = 21937.5460 ANGLE = 58675.5526 DIHED = 77524.5372 1-4 NB = 25740.0545 1-4 EEL = 341388.2746 VDWAALS = 216859.4937 EELEC = -2801856.1097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 67941.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1527031.0076 EKtot = 532178.0146 EPtot = -2059209.0222 BOND = 22343.6786 ANGLE = 58480.2503 DIHED = 77446.5705 1-4 NB = 25776.2596 1-4 EEL = 341503.9456 VDWAALS = 216529.5552 EELEC = -2801289.2819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 67942.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527024.0347 EKtot = 532913.9841 EPtot = -2059938.0188 BOND = 21990.1037 ANGLE = 58875.6265 DIHED = 77552.9136 1-4 NB = 25731.7709 1-4 EEL = 341319.0277 VDWAALS = 217865.4641 EELEC = -2803272.9252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 67943.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527023.8016 EKtot = 532854.6126 EPtot = -2059878.4142 BOND = 22168.6357 ANGLE = 58699.4450 DIHED = 77493.3199 1-4 NB = 25880.9012 1-4 EEL = 341156.4401 VDWAALS = 217617.9647 EELEC = -2802895.1209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 67944.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1527034.5600 EKtot = 533698.7480 EPtot = -2060733.3080 BOND = 22038.1053 ANGLE = 58227.2755 DIHED = 77508.9913 1-4 NB = 25760.9234 1-4 EEL = 341555.2738 VDWAALS = 218149.4259 EELEC = -2803973.3032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 67945.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527032.0681 EKtot = 533303.1205 EPtot = -2060335.1886 BOND = 22155.3606 ANGLE = 58473.6327 DIHED = 77513.2437 1-4 NB = 25653.1527 1-4 EEL = 341387.2893 VDWAALS = 219022.8098 EELEC = -2804540.6774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 67946.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1527020.7177 EKtot = 532247.9850 EPtot = -2059268.7027 BOND = 22104.4582 ANGLE = 58564.6180 DIHED = 77360.7804 1-4 NB = 25714.8371 1-4 EEL = 341209.0507 VDWAALS = 216760.4580 EELEC = -2800982.9051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 67947.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1527036.8021 EKtot = 533569.6441 EPtot = -2060606.4462 BOND = 21890.5498 ANGLE = 58211.5540 DIHED = 77449.5657 1-4 NB = 25650.6316 1-4 EEL = 341145.0054 VDWAALS = 216394.5831 EELEC = -2801348.3359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 67948.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1527036.6366 EKtot = 532175.7050 EPtot = -2059212.3416 BOND = 22210.1089 ANGLE = 58396.7561 DIHED = 77473.2332 1-4 NB = 25676.5460 1-4 EEL = 341217.3250 VDWAALS = 217752.3218 EELEC = -2801938.6326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 67949.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527032.1342 EKtot = 532919.6958 EPtot = -2059951.8300 BOND = 22134.3259 ANGLE = 58417.3916 DIHED = 77263.5745 1-4 NB = 25720.5405 1-4 EEL = 341493.2075 VDWAALS = 217206.5901 EELEC = -2802187.4601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 67950.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527025.2344 EKtot = 533041.3840 EPtot = -2060066.6183 BOND = 22390.8563 ANGLE = 58662.4190 DIHED = 77490.0213 1-4 NB = 25595.8374 1-4 EEL = 341120.7675 VDWAALS = 217310.1957 EELEC = -2802636.7155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 67951.000 TEMP(K) = 349.07 PRESS = 0.0 Etot = -1527042.1646 EKtot = 533988.2122 EPtot = -2061030.3768 BOND = 21924.9998 ANGLE = 58283.0518 DIHED = 77243.1306 1-4 NB = 25651.7062 1-4 EEL = 341366.5762 VDWAALS = 217014.5468 EELEC = -2802514.3882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 67952.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1527032.7548 EKtot = 533319.6738 EPtot = -2060352.4286 BOND = 22066.8108 ANGLE = 58159.6556 DIHED = 77640.2267 1-4 NB = 25661.9613 1-4 EEL = 341110.1204 VDWAALS = 215926.8727 EELEC = -2800918.0762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 67953.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527031.3830 EKtot = 533200.2001 EPtot = -2060231.5831 BOND = 22078.2941 ANGLE = 58746.1066 DIHED = 77545.5574 1-4 NB = 25565.1300 1-4 EEL = 341077.7688 VDWAALS = 218003.8326 EELEC = -2803248.2727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 67954.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527032.3945 EKtot = 532604.3346 EPtot = -2059636.7292 BOND = 22068.1951 ANGLE = 58546.8146 DIHED = 77554.2130 1-4 NB = 25686.7601 1-4 EEL = 341387.6438 VDWAALS = 217792.7396 EELEC = -2802673.0954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 67955.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1527032.8905 EKtot = 533357.5954 EPtot = -2060390.4859 BOND = 21966.6986 ANGLE = 58104.0643 DIHED = 77521.0651 1-4 NB = 25729.8014 1-4 EEL = 341513.5750 VDWAALS = 217349.7003 EELEC = -2802575.3907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 67956.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527031.8252 EKtot = 532775.7363 EPtot = -2059807.5615 BOND = 22066.6568 ANGLE = 58581.2161 DIHED = 77443.8636 1-4 NB = 25689.6939 1-4 EEL = 341116.3354 VDWAALS = 217694.6147 EELEC = -2802399.9419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 67957.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1527027.9527 EKtot = 533439.9972 EPtot = -2060467.9499 BOND = 22089.8898 ANGLE = 58578.0703 DIHED = 77635.2957 1-4 NB = 25619.8011 1-4 EEL = 341022.9771 VDWAALS = 217147.7491 EELEC = -2802561.7330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 67958.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527028.2921 EKtot = 532473.6591 EPtot = -2059501.9511 BOND = 21980.5928 ANGLE = 58642.7945 DIHED = 77487.4728 1-4 NB = 25657.8649 1-4 EEL = 341175.5160 VDWAALS = 217094.3276 EELEC = -2801540.5197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 67959.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1527034.2714 EKtot = 533252.0785 EPtot = -2060286.3498 BOND = 21928.5865 ANGLE = 58466.8099 DIHED = 77547.5574 1-4 NB = 25655.4731 1-4 EEL = 341297.2078 VDWAALS = 217844.9525 EELEC = -2803026.9370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 67960.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527024.5156 EKtot = 532790.8188 EPtot = -2059815.3343 BOND = 22152.3120 ANGLE = 58489.1861 DIHED = 77538.0592 1-4 NB = 25494.1524 1-4 EEL = 340767.5924 VDWAALS = 217791.1346 EELEC = -2802047.7710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 67961.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527023.6221 EKtot = 532424.2783 EPtot = -2059447.9004 BOND = 22177.0417 ANGLE = 58454.7275 DIHED = 77554.1941 1-4 NB = 25601.4628 1-4 EEL = 341236.5428 VDWAALS = 216625.1976 EELEC = -2801097.0668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 67962.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527030.7180 EKtot = 532965.6229 EPtot = -2059996.3410 BOND = 22165.4076 ANGLE = 58395.0999 DIHED = 77612.8962 1-4 NB = 25645.0361 1-4 EEL = 341162.2468 VDWAALS = 217302.3625 EELEC = -2802279.3900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 67963.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1527025.8872 EKtot = 533373.2753 EPtot = -2060399.1624 BOND = 22277.2072 ANGLE = 58651.1543 DIHED = 77770.5647 1-4 NB = 25596.7016 1-4 EEL = 341178.7574 VDWAALS = 217231.6988 EELEC = -2803105.2464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 67964.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527033.7224 EKtot = 532845.1691 EPtot = -2059878.8914 BOND = 22259.8100 ANGLE = 58649.1155 DIHED = 77411.6213 1-4 NB = 25758.0884 1-4 EEL = 341246.8962 VDWAALS = 217485.6554 EELEC = -2802690.0783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 67965.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527026.3742 EKtot = 533046.0876 EPtot = -2060072.4618 BOND = 22243.8961 ANGLE = 58570.4854 DIHED = 77558.1311 1-4 NB = 25660.1114 1-4 EEL = 341261.6298 VDWAALS = 217907.1186 EELEC = -2803273.8343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 67966.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527027.4261 EKtot = 532568.9263 EPtot = -2059596.3524 BOND = 22253.9021 ANGLE = 58602.6783 DIHED = 77317.7815 1-4 NB = 25607.1967 1-4 EEL = 341150.4132 VDWAALS = 217541.9103 EELEC = -2802070.2346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 67967.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527026.3833 EKtot = 532820.9918 EPtot = -2059847.3751 BOND = 22073.2707 ANGLE = 58776.5465 DIHED = 77555.1488 1-4 NB = 25683.5838 1-4 EEL = 341165.2553 VDWAALS = 217089.8937 EELEC = -2802191.0738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 67968.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527021.1027 EKtot = 532648.5325 EPtot = -2059669.6353 BOND = 22213.2199 ANGLE = 58696.8896 DIHED = 77592.9033 1-4 NB = 25652.9255 1-4 EEL = 341306.6855 VDWAALS = 218017.5917 EELEC = -2803149.8507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 67969.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527030.1668 EKtot = 532553.2313 EPtot = -2059583.3981 BOND = 22023.0368 ANGLE = 58444.2041 DIHED = 77584.9388 1-4 NB = 25720.0478 1-4 EEL = 341200.4479 VDWAALS = 216708.5630 EELEC = -2801264.6365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 67970.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527022.5645 EKtot = 532668.8775 EPtot = -2059691.4420 BOND = 22321.6250 ANGLE = 58610.0312 DIHED = 77482.0767 1-4 NB = 25672.8012 1-4 EEL = 341229.6124 VDWAALS = 216788.5056 EELEC = -2801796.0941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 67971.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527027.7569 EKtot = 533014.9974 EPtot = -2060042.7543 BOND = 22234.5179 ANGLE = 58655.4357 DIHED = 77720.9866 1-4 NB = 25662.0052 1-4 EEL = 341017.0784 VDWAALS = 218366.7206 EELEC = -2803699.4988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 67972.000 TEMP(K) = 347.58 PRESS = 0.0 Etot = -1527026.3425 EKtot = 531698.0701 EPtot = -2058724.4126 BOND = 22355.5833 ANGLE = 58920.8681 DIHED = 77562.6514 1-4 NB = 25531.9622 1-4 EEL = 341268.6668 VDWAALS = 217498.7394 EELEC = -2801862.8839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 67973.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527031.7112 EKtot = 532734.8048 EPtot = -2059766.5160 BOND = 22064.7683 ANGLE = 58900.5892 DIHED = 77570.6360 1-4 NB = 25803.8416 1-4 EEL = 341350.4316 VDWAALS = 217434.9992 EELEC = -2802891.7821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 67974.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1527034.6934 EKtot = 533221.9795 EPtot = -2060256.6729 BOND = 22071.7290 ANGLE = 58440.3685 DIHED = 77776.4699 1-4 NB = 25634.7898 1-4 EEL = 341290.8795 VDWAALS = 217385.8772 EELEC = -2802856.7867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 67975.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527035.2694 EKtot = 532937.0388 EPtot = -2059972.3083 BOND = 21941.2836 ANGLE = 58662.7132 DIHED = 77727.2998 1-4 NB = 25592.6944 1-4 EEL = 341325.5530 VDWAALS = 216014.0461 EELEC = -2801235.8985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 67976.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1527029.0256 EKtot = 532624.0319 EPtot = -2059653.0575 BOND = 22019.3072 ANGLE = 58612.5074 DIHED = 77556.2897 1-4 NB = 25838.9859 1-4 EEL = 341590.5124 VDWAALS = 216158.6590 EELEC = -2801429.3191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 67977.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1527030.5868 EKtot = 532398.1360 EPtot = -2059428.7227 BOND = 21962.0077 ANGLE = 58880.6307 DIHED = 77510.4830 1-4 NB = 25626.7335 1-4 EEL = 341195.7596 VDWAALS = 218376.3628 EELEC = -2802980.6999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 67978.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527029.3787 EKtot = 532946.9253 EPtot = -2059976.3040 BOND = 21910.1600 ANGLE = 58512.6235 DIHED = 77569.3489 1-4 NB = 25785.0016 1-4 EEL = 341403.4065 VDWAALS = 219301.4519 EELEC = -2804458.2963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 67979.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527027.9765 EKtot = 532987.0327 EPtot = -2060015.0092 BOND = 22068.8205 ANGLE = 58879.4463 DIHED = 77583.9177 1-4 NB = 25658.4316 1-4 EEL = 341338.6146 VDWAALS = 217231.6375 EELEC = -2802775.8774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 67980.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527028.1372 EKtot = 533302.8723 EPtot = -2060331.0095 BOND = 22210.9445 ANGLE = 58388.3197 DIHED = 77435.1091 1-4 NB = 25629.7373 1-4 EEL = 340940.7090 VDWAALS = 218090.8415 EELEC = -2803026.6706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 67981.000 TEMP(K) = 347.62 PRESS = 0.0 Etot = -1527025.8900 EKtot = 531768.6501 EPtot = -2058794.5401 BOND = 22043.4877 ANGLE = 59057.2768 DIHED = 77560.6250 1-4 NB = 25617.2134 1-4 EEL = 341088.8744 VDWAALS = 216823.7568 EELEC = -2800985.7742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 67982.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1527030.1713 EKtot = 533612.3205 EPtot = -2060642.4918 BOND = 22244.1931 ANGLE = 58664.7056 DIHED = 77295.0764 1-4 NB = 25698.0743 1-4 EEL = 341166.4217 VDWAALS = 217488.5726 EELEC = -2803199.5354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 67983.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1527031.9000 EKtot = 533220.4816 EPtot = -2060252.3816 BOND = 22121.9834 ANGLE = 58690.2593 DIHED = 77416.0453 1-4 NB = 25783.5369 1-4 EEL = 341097.5723 VDWAALS = 217933.8762 EELEC = -2803295.6549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 67984.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527030.5884 EKtot = 532830.3337 EPtot = -2059860.9221 BOND = 21939.3639 ANGLE = 58751.7303 DIHED = 77545.2202 1-4 NB = 25659.7197 1-4 EEL = 341490.8554 VDWAALS = 217216.2917 EELEC = -2802464.1033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 67985.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1527028.6645 EKtot = 532506.2771 EPtot = -2059534.9416 BOND = 22246.7386 ANGLE = 58615.9143 DIHED = 77433.0598 1-4 NB = 25653.9768 1-4 EEL = 341064.8709 VDWAALS = 217160.8584 EELEC = -2801710.3603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 67986.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527031.2196 EKtot = 533206.5215 EPtot = -2060237.7411 BOND = 21966.3313 ANGLE = 58520.5164 DIHED = 77599.8955 1-4 NB = 25521.7730 1-4 EEL = 341030.8966 VDWAALS = 217311.4038 EELEC = -2802188.5576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 67987.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527033.6141 EKtot = 532741.6755 EPtot = -2059775.2895 BOND = 22097.6712 ANGLE = 58351.3214 DIHED = 77357.0902 1-4 NB = 25647.8735 1-4 EEL = 341486.6401 VDWAALS = 217657.8791 EELEC = -2802373.7651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 67988.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527029.0454 EKtot = 532930.3148 EPtot = -2059959.3601 BOND = 21986.9777 ANGLE = 58752.5432 DIHED = 77273.1747 1-4 NB = 25629.9388 1-4 EEL = 341302.8595 VDWAALS = 216716.3273 EELEC = -2801621.1814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 67989.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1527031.9994 EKtot = 532503.5863 EPtot = -2059535.5857 BOND = 22285.7418 ANGLE = 58539.9813 DIHED = 77513.9807 1-4 NB = 25582.5982 1-4 EEL = 341206.1953 VDWAALS = 216833.9489 EELEC = -2801498.0318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 67990.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1527031.7974 EKtot = 533761.0844 EPtot = -2060792.8817 BOND = 22141.8337 ANGLE = 58386.4309 DIHED = 77230.4826 1-4 NB = 25640.1982 1-4 EEL = 341517.8951 VDWAALS = 218352.0578 EELEC = -2804061.7800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 67991.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527025.6057 EKtot = 532948.3867 EPtot = -2059973.9925 BOND = 22145.1014 ANGLE = 58418.0953 DIHED = 77415.4188 1-4 NB = 25476.2292 1-4 EEL = 341151.9022 VDWAALS = 217497.0432 EELEC = -2802077.7825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 67992.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527016.7736 EKtot = 532508.3468 EPtot = -2059525.1204 BOND = 22149.8997 ANGLE = 58668.0476 DIHED = 77587.1478 1-4 NB = 25551.9419 1-4 EEL = 341273.2279 VDWAALS = 216574.8693 EELEC = -2801330.2545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 67993.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527027.3369 EKtot = 532308.9575 EPtot = -2059336.2944 BOND = 21850.6842 ANGLE = 58432.7176 DIHED = 77483.2369 1-4 NB = 25810.5522 1-4 EEL = 341390.8633 VDWAALS = 217418.0009 EELEC = -2801722.3495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 67994.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527027.1165 EKtot = 532692.1110 EPtot = -2059719.2275 BOND = 21931.7747 ANGLE = 58581.2433 DIHED = 77491.7365 1-4 NB = 25708.4554 1-4 EEL = 341245.6585 VDWAALS = 218334.8395 EELEC = -2803012.9352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 67995.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527030.9661 EKtot = 532894.3832 EPtot = -2059925.3492 BOND = 22014.6378 ANGLE = 58764.4524 DIHED = 77606.2725 1-4 NB = 25654.1402 1-4 EEL = 341672.3572 VDWAALS = 217017.4610 EELEC = -2802654.6703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 67996.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527032.5073 EKtot = 532723.0824 EPtot = -2059755.5898 BOND = 22157.5082 ANGLE = 58807.0875 DIHED = 77428.9607 1-4 NB = 25677.3572 1-4 EEL = 341101.3614 VDWAALS = 217000.5019 EELEC = -2801928.3667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 67997.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527033.1065 EKtot = 533018.2221 EPtot = -2060051.3285 BOND = 21840.9956 ANGLE = 58368.8736 DIHED = 77489.9252 1-4 NB = 25646.1500 1-4 EEL = 341145.5133 VDWAALS = 215988.4232 EELEC = -2800531.2093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 67998.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527033.5539 EKtot = 533026.1244 EPtot = -2060059.6783 BOND = 22132.9425 ANGLE = 58340.5308 DIHED = 77514.4244 1-4 NB = 25596.3515 1-4 EEL = 341333.8066 VDWAALS = 217368.1568 EELEC = -2802345.8909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 67999.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527029.3967 EKtot = 532721.4846 EPtot = -2059750.8814 BOND = 22082.7428 ANGLE = 58780.0349 DIHED = 77540.8797 1-4 NB = 25700.0944 1-4 EEL = 340971.7633 VDWAALS = 217190.2105 EELEC = -2802016.6069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 68000.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527030.7389 EKtot = 532731.3087 EPtot = -2059762.0476 BOND = 22053.7486 ANGLE = 58366.4359 DIHED = 77562.7034 1-4 NB = 25660.7091 1-4 EEL = 341286.2309 VDWAALS = 217345.9445 EELEC = -2802037.8199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 68001.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527023.6707 EKtot = 532804.4486 EPtot = -2059828.1193 BOND = 22266.7135 ANGLE = 58538.2345 DIHED = 77550.7287 1-4 NB = 25665.7896 1-4 EEL = 341146.9958 VDWAALS = 217587.2559 EELEC = -2802583.8373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 68002.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527031.2746 EKtot = 532697.3742 EPtot = -2059728.6488 BOND = 22069.1878 ANGLE = 58332.4754 DIHED = 77419.5108 1-4 NB = 25683.1873 1-4 EEL = 341205.0440 VDWAALS = 217947.9198 EELEC = -2802385.9738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 68003.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527017.7360 EKtot = 532990.0740 EPtot = -2060007.8099 BOND = 22116.8910 ANGLE = 58794.2028 DIHED = 77564.0152 1-4 NB = 25672.5497 1-4 EEL = 341296.1874 VDWAALS = 217446.6417 EELEC = -2802898.2977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 68004.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527024.6091 EKtot = 532888.7027 EPtot = -2059913.3118 BOND = 22139.0591 ANGLE = 58238.0713 DIHED = 77519.9234 1-4 NB = 25631.5805 1-4 EEL = 341364.2806 VDWAALS = 218204.3537 EELEC = -2803010.5803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 68005.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527026.0466 EKtot = 532449.0055 EPtot = -2059475.0521 BOND = 21826.1089 ANGLE = 58396.3359 DIHED = 77380.0175 1-4 NB = 25677.2092 1-4 EEL = 341235.6207 VDWAALS = 217112.1647 EELEC = -2801102.5090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 68006.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527028.6382 EKtot = 533192.2733 EPtot = -2060220.9115 BOND = 22054.1690 ANGLE = 58701.4606 DIHED = 77342.5682 1-4 NB = 25815.4801 1-4 EEL = 341583.2172 VDWAALS = 218381.1900 EELEC = -2804098.9966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 68007.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527032.1971 EKtot = 532420.1681 EPtot = -2059452.3652 BOND = 22075.4200 ANGLE = 58539.6169 DIHED = 77441.7885 1-4 NB = 25722.3063 1-4 EEL = 341415.4416 VDWAALS = 216866.9440 EELEC = -2801513.8824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 68008.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1527038.1153 EKtot = 532626.9924 EPtot = -2059665.1077 BOND = 21896.5639 ANGLE = 58595.2773 DIHED = 77514.5825 1-4 NB = 25545.5728 1-4 EEL = 341352.2464 VDWAALS = 216539.2144 EELEC = -2801108.5650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 68009.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527032.3283 EKtot = 532693.5075 EPtot = -2059725.8358 BOND = 22121.9308 ANGLE = 58485.7748 DIHED = 77487.9169 1-4 NB = 25682.4405 1-4 EEL = 341286.5362 VDWAALS = 216998.3238 EELEC = -2801788.7588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 68010.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527028.6536 EKtot = 532884.0452 EPtot = -2059912.6988 BOND = 22079.7817 ANGLE = 58875.0927 DIHED = 77463.9624 1-4 NB = 25631.4226 1-4 EEL = 340985.9418 VDWAALS = 216771.4390 EELEC = -2801720.3389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 68011.000 TEMP(K) = 347.81 PRESS = 0.0 Etot = -1527027.5097 EKtot = 532059.7639 EPtot = -2059087.2736 BOND = 22220.9399 ANGLE = 58514.1173 DIHED = 77427.6306 1-4 NB = 25667.6437 1-4 EEL = 341406.5948 VDWAALS = 217105.6525 EELEC = -2801429.8525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 68012.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527025.8849 EKtot = 532319.4979 EPtot = -2059345.3828 BOND = 22103.4536 ANGLE = 58435.0365 DIHED = 77534.7985 1-4 NB = 25719.9634 1-4 EEL = 341305.4712 VDWAALS = 218238.0862 EELEC = -2802682.1922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 68013.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1527027.6190 EKtot = 533297.5821 EPtot = -2060325.2011 BOND = 22014.8906 ANGLE = 58464.7511 DIHED = 77319.0448 1-4 NB = 25611.1587 1-4 EEL = 341295.6312 VDWAALS = 217859.5059 EELEC = -2802890.1834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 68014.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1527022.3677 EKtot = 532433.8814 EPtot = -2059456.2491 BOND = 22027.0865 ANGLE = 58660.9340 DIHED = 77448.4453 1-4 NB = 25593.5370 1-4 EEL = 340963.5004 VDWAALS = 217412.0261 EELEC = -2801561.7784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 68015.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527029.7914 EKtot = 533108.4707 EPtot = -2060138.2621 BOND = 21998.4104 ANGLE = 58104.4671 DIHED = 77362.4293 1-4 NB = 25609.0979 1-4 EEL = 341566.3072 VDWAALS = 217549.7092 EELEC = -2802328.6832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 68016.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527022.9412 EKtot = 533145.7551 EPtot = -2060168.6964 BOND = 22117.1853 ANGLE = 58383.3230 DIHED = 77496.1255 1-4 NB = 25684.7090 1-4 EEL = 341280.3958 VDWAALS = 217431.6077 EELEC = -2802562.0426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 68017.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527026.4249 EKtot = 532337.2739 EPtot = -2059363.6988 BOND = 21922.8315 ANGLE = 58150.6887 DIHED = 77407.3904 1-4 NB = 25760.1685 1-4 EEL = 341647.3397 VDWAALS = 218043.2987 EELEC = -2802295.4164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 68018.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527031.5308 EKtot = 532571.1895 EPtot = -2059602.7203 BOND = 22065.7753 ANGLE = 58273.9455 DIHED = 77543.5168 1-4 NB = 25638.3780 1-4 EEL = 340891.5439 VDWAALS = 217464.5147 EELEC = -2801480.3944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 68019.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527031.8803 EKtot = 533039.0846 EPtot = -2060070.9649 BOND = 22069.7161 ANGLE = 58268.4414 DIHED = 77489.9731 1-4 NB = 25629.3633 1-4 EEL = 341489.7458 VDWAALS = 218010.3832 EELEC = -2803028.5877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 68020.000 TEMP(K) = 347.71 PRESS = 0.0 Etot = -1527028.8070 EKtot = 531900.6570 EPtot = -2058929.4640 BOND = 22196.0726 ANGLE = 58458.6200 DIHED = 77325.7312 1-4 NB = 25594.5975 1-4 EEL = 341336.8406 VDWAALS = 217971.0870 EELEC = -2801812.4128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 68021.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527030.9526 EKtot = 533180.9217 EPtot = -2060211.8743 BOND = 21953.3211 ANGLE = 58367.9015 DIHED = 77521.2268 1-4 NB = 25832.0527 1-4 EEL = 341364.7398 VDWAALS = 216216.6206 EELEC = -2801467.7369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 68022.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1527024.9545 EKtot = 532203.8363 EPtot = -2059228.7908 BOND = 22149.7389 ANGLE = 58418.2896 DIHED = 77504.0175 1-4 NB = 25622.0118 1-4 EEL = 341015.3359 VDWAALS = 217137.6077 EELEC = -2801075.7921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 68023.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1527023.9139 EKtot = 532159.3712 EPtot = -2059183.2851 BOND = 22016.8684 ANGLE = 58646.8081 DIHED = 77556.2240 1-4 NB = 25655.8042 1-4 EEL = 340921.9767 VDWAALS = 217520.3564 EELEC = -2801501.3228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 68024.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527024.1429 EKtot = 533069.6285 EPtot = -2060093.7713 BOND = 21965.9301 ANGLE = 58415.6189 DIHED = 77425.2166 1-4 NB = 25733.3470 1-4 EEL = 341305.2832 VDWAALS = 217360.6224 EELEC = -2802299.7896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 68025.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527027.0138 EKtot = 532555.5303 EPtot = -2059582.5441 BOND = 21825.3321 ANGLE = 58383.6498 DIHED = 77532.8693 1-4 NB = 25642.2859 1-4 EEL = 340907.7811 VDWAALS = 217757.8805 EELEC = -2801632.3429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 68026.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1527029.3584 EKtot = 533286.8790 EPtot = -2060316.2374 BOND = 21983.2037 ANGLE = 58296.5996 DIHED = 77428.2103 1-4 NB = 25641.3235 1-4 EEL = 341188.6600 VDWAALS = 216795.2250 EELEC = -2801649.4594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 68027.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527032.1703 EKtot = 532900.8797 EPtot = -2059933.0500 BOND = 21969.8678 ANGLE = 58473.5249 DIHED = 77467.5444 1-4 NB = 25739.2156 1-4 EEL = 341319.5313 VDWAALS = 217567.3209 EELEC = -2802470.0549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 68028.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1527033.4168 EKtot = 533346.0915 EPtot = -2060379.5083 BOND = 21837.0077 ANGLE = 58107.4156 DIHED = 77620.6521 1-4 NB = 25578.1962 1-4 EEL = 340826.4400 VDWAALS = 217662.8111 EELEC = -2802012.0310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 68029.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1527024.2744 EKtot = 532159.5264 EPtot = -2059183.8008 BOND = 21828.6420 ANGLE = 58750.9747 DIHED = 77406.2450 1-4 NB = 25728.2022 1-4 EEL = 340922.3834 VDWAALS = 216627.0758 EELEC = -2800447.3238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 68030.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1527023.3802 EKtot = 532206.9841 EPtot = -2059230.3644 BOND = 22013.6485 ANGLE = 58383.8208 DIHED = 77350.6716 1-4 NB = 25608.8635 1-4 EEL = 341177.7949 VDWAALS = 217137.0467 EELEC = -2800902.2103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 68031.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527028.3106 EKtot = 532895.1978 EPtot = -2059923.5084 BOND = 22049.5063 ANGLE = 58332.6461 DIHED = 77294.2684 1-4 NB = 25655.2127 1-4 EEL = 340940.3288 VDWAALS = 217369.4513 EELEC = -2801564.9220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 68032.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527030.6320 EKtot = 532506.6116 EPtot = -2059537.2436 BOND = 22286.5767 ANGLE = 57937.3545 DIHED = 77538.9638 1-4 NB = 25665.5225 1-4 EEL = 340858.1742 VDWAALS = 217387.2192 EELEC = -2801211.0544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 68033.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527031.5601 EKtot = 532886.0071 EPtot = -2059917.5673 BOND = 21868.8764 ANGLE = 58429.0683 DIHED = 77403.5772 1-4 NB = 25586.5217 1-4 EEL = 341037.2506 VDWAALS = 217464.0856 EELEC = -2801706.9471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 68034.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527028.7880 EKtot = 532471.0315 EPtot = -2059499.8195 BOND = 21885.5298 ANGLE = 58319.3349 DIHED = 77458.7473 1-4 NB = 25647.7559 1-4 EEL = 341175.8051 VDWAALS = 217944.1521 EELEC = -2801931.1446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 68035.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527027.7866 EKtot = 532461.5750 EPtot = -2059489.3617 BOND = 22282.2281 ANGLE = 58173.2575 DIHED = 77251.1973 1-4 NB = 25729.9470 1-4 EEL = 341128.2037 VDWAALS = 217552.9630 EELEC = -2801607.1582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 68036.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527034.9003 EKtot = 532570.3222 EPtot = -2059605.2225 BOND = 22152.6915 ANGLE = 57955.1205 DIHED = 77348.7432 1-4 NB = 25656.8843 1-4 EEL = 341283.0667 VDWAALS = 218217.9161 EELEC = -2802219.6449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 68037.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527030.2642 EKtot = 532673.4069 EPtot = -2059703.6711 BOND = 22157.7797 ANGLE = 58361.6142 DIHED = 77502.2423 1-4 NB = 25626.0379 1-4 EEL = 340674.4395 VDWAALS = 216541.3302 EELEC = -2800567.1150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 68038.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527026.3138 EKtot = 532791.2736 EPtot = -2059817.5874 BOND = 21904.4965 ANGLE = 58571.7690 DIHED = 77454.2522 1-4 NB = 25681.2410 1-4 EEL = 341073.2432 VDWAALS = 218154.3509 EELEC = -2802656.9402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 68039.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1527031.2152 EKtot = 533229.3218 EPtot = -2060260.5370 BOND = 21935.1842 ANGLE = 58476.5651 DIHED = 77454.9332 1-4 NB = 25589.5989 1-4 EEL = 341076.3305 VDWAALS = 216331.1002 EELEC = -2801124.2492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 68040.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527030.6316 EKtot = 532886.4048 EPtot = -2059917.0365 BOND = 21913.5975 ANGLE = 58698.9949 DIHED = 77301.5317 1-4 NB = 25602.2061 1-4 EEL = 341093.0642 VDWAALS = 218337.9589 EELEC = -2802864.3897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 68041.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527024.5569 EKtot = 532652.4601 EPtot = -2059677.0170 BOND = 22223.4713 ANGLE = 58387.7181 DIHED = 77427.7221 1-4 NB = 25688.2530 1-4 EEL = 341223.7390 VDWAALS = 217662.6511 EELEC = -2802290.5717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 68042.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527026.5328 EKtot = 532453.0467 EPtot = -2059479.5795 BOND = 22166.5205 ANGLE = 58466.0102 DIHED = 77309.2661 1-4 NB = 25743.1887 1-4 EEL = 341504.4531 VDWAALS = 217204.7887 EELEC = -2801873.8069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 68043.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527031.0241 EKtot = 532826.6954 EPtot = -2059857.7195 BOND = 21801.1141 ANGLE = 58190.8429 DIHED = 77472.1271 1-4 NB = 25576.4257 1-4 EEL = 340984.8993 VDWAALS = 216376.5803 EELEC = -2800259.7088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 68044.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527025.9347 EKtot = 533046.5022 EPtot = -2060072.4369 BOND = 21976.5549 ANGLE = 58312.9031 DIHED = 77508.4046 1-4 NB = 25718.1995 1-4 EEL = 341419.9712 VDWAALS = 216975.7261 EELEC = -2801984.1963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 68045.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527031.2000 EKtot = 532666.3215 EPtot = -2059697.5215 BOND = 21757.6452 ANGLE = 58150.8416 DIHED = 77380.9916 1-4 NB = 25613.5742 1-4 EEL = 341025.0718 VDWAALS = 217720.4195 EELEC = -2801346.0654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 68046.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527025.7654 EKtot = 532877.2025 EPtot = -2059902.9679 BOND = 21867.5863 ANGLE = 58109.2538 DIHED = 77430.2705 1-4 NB = 25558.5948 1-4 EEL = 341178.4812 VDWAALS = 215703.3379 EELEC = -2799750.4923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 68047.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527028.0302 EKtot = 533314.9695 EPtot = -2060342.9997 BOND = 21968.2115 ANGLE = 58176.6708 DIHED = 77396.1694 1-4 NB = 25659.0004 1-4 EEL = 341014.4997 VDWAALS = 217587.6846 EELEC = -2802145.2361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 68048.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527026.3669 EKtot = 532899.5812 EPtot = -2059925.9481 BOND = 22006.1055 ANGLE = 58042.6459 DIHED = 77342.2243 1-4 NB = 25643.3274 1-4 EEL = 341333.2661 VDWAALS = 217216.6929 EELEC = -2801510.2102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 68049.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1527030.7112 EKtot = 533495.7373 EPtot = -2060526.4484 BOND = 21933.7359 ANGLE = 58165.9065 DIHED = 77484.2569 1-4 NB = 25695.2530 1-4 EEL = 340956.9787 VDWAALS = 218300.2524 EELEC = -2803062.8319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 68050.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1527023.3296 EKtot = 533504.6371 EPtot = -2060527.9667 BOND = 21917.3910 ANGLE = 58245.1933 DIHED = 77329.5289 1-4 NB = 25727.2735 1-4 EEL = 341401.7734 VDWAALS = 217230.6478 EELEC = -2802379.7747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 68051.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527027.6481 EKtot = 532580.6996 EPtot = -2059608.3477 BOND = 21934.1493 ANGLE = 58445.4079 DIHED = 77438.6154 1-4 NB = 25791.7819 1-4 EEL = 341417.2591 VDWAALS = 216184.9071 EELEC = -2800820.4682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 68052.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1527027.3782 EKtot = 532476.4694 EPtot = -2059503.8475 BOND = 21993.7105 ANGLE = 58118.8851 DIHED = 77365.6682 1-4 NB = 25644.1293 1-4 EEL = 340974.8017 VDWAALS = 217272.8445 EELEC = -2800873.8868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 68053.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1527025.7334 EKtot = 533345.0984 EPtot = -2060370.8317 BOND = 21972.3909 ANGLE = 58356.5926 DIHED = 77619.7733 1-4 NB = 25739.6813 1-4 EEL = 341286.6502 VDWAALS = 217166.1557 EELEC = -2802512.0757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 68054.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527030.7532 EKtot = 532454.1639 EPtot = -2059484.9171 BOND = 22053.7261 ANGLE = 58275.1451 DIHED = 77537.1260 1-4 NB = 25748.9678 1-4 EEL = 341297.5822 VDWAALS = 216661.2303 EELEC = -2801058.6945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 68055.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1527029.9461 EKtot = 533654.5077 EPtot = -2060684.4539 BOND = 22041.0907 ANGLE = 58298.0323 DIHED = 77358.5880 1-4 NB = 25733.1545 1-4 EEL = 341227.1627 VDWAALS = 216553.7304 EELEC = -2801896.2125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 68056.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527024.9191 EKtot = 532426.2853 EPtot = -2059451.2044 BOND = 22146.0232 ANGLE = 58224.2213 DIHED = 77478.2887 1-4 NB = 25728.2874 1-4 EEL = 341212.0146 VDWAALS = 218378.2323 EELEC = -2802618.2720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 68057.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527030.3391 EKtot = 532815.4203 EPtot = -2059845.7595 BOND = 21738.3334 ANGLE = 58598.2230 DIHED = 77544.1754 1-4 NB = 25700.6620 1-4 EEL = 341088.5473 VDWAALS = 217279.1430 EELEC = -2801794.8436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 68058.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527029.2910 EKtot = 533007.9707 EPtot = -2060037.2617 BOND = 22062.4473 ANGLE = 58309.5976 DIHED = 77579.6529 1-4 NB = 25600.1406 1-4 EEL = 341075.4158 VDWAALS = 217129.4796 EELEC = -2801793.9954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 68059.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527033.0123 EKtot = 532457.3783 EPtot = -2059490.3906 BOND = 21732.6143 ANGLE = 58548.5490 DIHED = 77428.9820 1-4 NB = 25620.8353 1-4 EEL = 341143.7980 VDWAALS = 217357.6861 EELEC = -2801322.8553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 68060.000 TEMP(K) = 347.70 PRESS = 0.0 Etot = -1527028.6609 EKtot = 531882.5183 EPtot = -2058911.1793 BOND = 21953.5901 ANGLE = 58348.2382 DIHED = 77377.9408 1-4 NB = 25677.0078 1-4 EEL = 341229.2452 VDWAALS = 216678.8852 EELEC = -2800176.0865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 68061.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1527027.8456 EKtot = 533396.3829 EPtot = -2060424.2285 BOND = 21903.5661 ANGLE = 58405.5534 DIHED = 77357.7990 1-4 NB = 25716.5317 1-4 EEL = 341168.9730 VDWAALS = 216884.7971 EELEC = -2801861.4488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 68062.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1527033.2107 EKtot = 533780.5174 EPtot = -2060813.7281 BOND = 22041.5908 ANGLE = 58329.4924 DIHED = 77487.4737 1-4 NB = 25499.5274 1-4 EEL = 340837.8166 VDWAALS = 217310.8712 EELEC = -2802320.5001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 68063.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527033.9645 EKtot = 533115.8084 EPtot = -2060149.7730 BOND = 21956.8223 ANGLE = 58212.2915 DIHED = 77304.1518 1-4 NB = 25771.6868 1-4 EEL = 341076.6744 VDWAALS = 216211.7125 EELEC = -2800683.1124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 68064.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1527030.7934 EKtot = 532168.4164 EPtot = -2059199.2098 BOND = 22289.0634 ANGLE = 58127.8174 DIHED = 77400.4289 1-4 NB = 25669.7236 1-4 EEL = 341009.2645 VDWAALS = 216490.8563 EELEC = -2800186.3639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 68065.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527028.8308 EKtot = 532377.9964 EPtot = -2059406.8273 BOND = 22184.6173 ANGLE = 58098.4070 DIHED = 77409.4610 1-4 NB = 25588.7223 1-4 EEL = 341124.2375 VDWAALS = 217405.6865 EELEC = -2801217.9589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 68066.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527025.6956 EKtot = 532563.5400 EPtot = -2059589.2355 BOND = 22055.3804 ANGLE = 58223.2745 DIHED = 77517.5769 1-4 NB = 25694.2825 1-4 EEL = 341263.9132 VDWAALS = 217415.3582 EELEC = -2801759.0213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 68067.000 TEMP(K) = 347.59 PRESS = 0.0 Etot = -1527025.7667 EKtot = 531716.8557 EPtot = -2058742.6224 BOND = 21792.7011 ANGLE = 58474.8809 DIHED = 77600.4998 1-4 NB = 25813.6899 1-4 EEL = 341326.1269 VDWAALS = 216952.1738 EELEC = -2800702.6948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 68068.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1527023.6398 EKtot = 533596.3673 EPtot = -2060620.0071 BOND = 21818.9183 ANGLE = 58256.4827 DIHED = 77471.5072 1-4 NB = 25607.1794 1-4 EEL = 340967.4580 VDWAALS = 216684.5739 EELEC = -2801426.1267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 68069.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1527022.7872 EKtot = 533243.9847 EPtot = -2060266.7719 BOND = 22011.7125 ANGLE = 58268.0727 DIHED = 77243.9757 1-4 NB = 25642.2744 1-4 EEL = 340953.5036 VDWAALS = 218865.6524 EELEC = -2803251.9631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 68070.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527020.6283 EKtot = 532736.3712 EPtot = -2059756.9995 BOND = 21802.4017 ANGLE = 58327.5162 DIHED = 77459.3427 1-4 NB = 25700.7138 1-4 EEL = 341251.7253 VDWAALS = 218864.7150 EELEC = -2803163.4142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 68071.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1527017.5153 EKtot = 532157.6768 EPtot = -2059175.1920 BOND = 22064.1523 ANGLE = 58723.6326 DIHED = 77552.1200 1-4 NB = 25534.8559 1-4 EEL = 340981.8160 VDWAALS = 216925.2357 EELEC = -2800957.0045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 68072.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527023.6952 EKtot = 532906.3835 EPtot = -2059930.0788 BOND = 22003.6658 ANGLE = 58190.1757 DIHED = 77403.2589 1-4 NB = 25812.4065 1-4 EEL = 341424.1896 VDWAALS = 217229.9656 EELEC = -2801993.7408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 68073.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1527025.1285 EKtot = 532169.1267 EPtot = -2059194.2551 BOND = 22100.5515 ANGLE = 58357.0908 DIHED = 77400.6520 1-4 NB = 25531.6497 1-4 EEL = 340970.5144 VDWAALS = 218095.9724 EELEC = -2801650.6860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 68074.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527026.6994 EKtot = 533058.1777 EPtot = -2060084.8771 BOND = 22066.5552 ANGLE = 58228.2524 DIHED = 77398.1213 1-4 NB = 25645.5275 1-4 EEL = 341202.9346 VDWAALS = 218007.9343 EELEC = -2802634.2024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 68075.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527031.2508 EKtot = 533017.8461 EPtot = -2060049.0969 BOND = 21734.1696 ANGLE = 58418.2504 DIHED = 77360.9515 1-4 NB = 25705.4983 1-4 EEL = 341252.0864 VDWAALS = 217388.0612 EELEC = -2801908.1143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 68076.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527028.1720 EKtot = 532674.0378 EPtot = -2059702.2098 BOND = 22068.5312 ANGLE = 58663.7086 DIHED = 77401.3494 1-4 NB = 25712.3893 1-4 EEL = 341228.9969 VDWAALS = 217380.5680 EELEC = -2802157.7531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 68077.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527026.0962 EKtot = 532716.7115 EPtot = -2059742.8077 BOND = 22004.3997 ANGLE = 58157.8915 DIHED = 77243.9120 1-4 NB = 25735.4536 1-4 EEL = 341397.5140 VDWAALS = 215709.6131 EELEC = -2799991.5917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 68078.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1527026.0589 EKtot = 532623.0040 EPtot = -2059649.0630 BOND = 21873.7269 ANGLE = 58220.1617 DIHED = 77568.1840 1-4 NB = 25674.6204 1-4 EEL = 341144.5140 VDWAALS = 217379.1203 EELEC = -2801509.3903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 68079.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527023.2621 EKtot = 532637.3555 EPtot = -2059660.6176 BOND = 21848.7086 ANGLE = 58491.7607 DIHED = 77329.6601 1-4 NB = 25609.8858 1-4 EEL = 341073.2421 VDWAALS = 217213.5148 EELEC = -2801227.3897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 68080.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527023.1857 EKtot = 532452.0835 EPtot = -2059475.2692 BOND = 21975.0400 ANGLE = 58039.1147 DIHED = 77456.3286 1-4 NB = 25638.1316 1-4 EEL = 341244.3857 VDWAALS = 216482.7372 EELEC = -2800311.0070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 68081.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527030.9998 EKtot = 533071.1108 EPtot = -2060102.1106 BOND = 21922.2554 ANGLE = 58256.1602 DIHED = 77436.8166 1-4 NB = 25661.6188 1-4 EEL = 341297.9256 VDWAALS = 216048.2522 EELEC = -2800725.1395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 68082.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527029.3394 EKtot = 532743.6741 EPtot = -2059773.0135 BOND = 21948.9412 ANGLE = 58325.7781 DIHED = 77366.3079 1-4 NB = 25659.0617 1-4 EEL = 341475.5665 VDWAALS = 216753.8717 EELEC = -2801302.5404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 68083.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1527028.9849 EKtot = 533231.1065 EPtot = -2060260.0914 BOND = 22098.6869 ANGLE = 58407.4996 DIHED = 77308.5258 1-4 NB = 25429.3261 1-4 EEL = 341046.6558 VDWAALS = 216891.8766 EELEC = -2801442.6622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 68084.000 TEMP(K) = 347.69 PRESS = 0.0 Etot = -1527025.4377 EKtot = 531865.8706 EPtot = -2058891.3083 BOND = 21977.8120 ANGLE = 58110.5539 DIHED = 77546.6182 1-4 NB = 25640.8024 1-4 EEL = 341463.0895 VDWAALS = 217023.8144 EELEC = -2800653.9987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 68085.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527024.6134 EKtot = 532896.9233 EPtot = -2059921.5368 BOND = 22018.0447 ANGLE = 58333.5492 DIHED = 77528.6122 1-4 NB = 25634.3571 1-4 EEL = 341409.8763 VDWAALS = 217375.7531 EELEC = -2802221.7293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 68086.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527028.8509 EKtot = 532882.5697 EPtot = -2059911.4206 BOND = 21914.7074 ANGLE = 58691.0084 DIHED = 77487.7391 1-4 NB = 25545.6817 1-4 EEL = 341224.4382 VDWAALS = 216690.7731 EELEC = -2801465.7685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 68087.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527029.0431 EKtot = 533122.6188 EPtot = -2060151.6619 BOND = 21728.3365 ANGLE = 58578.7606 DIHED = 77504.3944 1-4 NB = 25660.3293 1-4 EEL = 341201.4764 VDWAALS = 218772.4282 EELEC = -2803597.3873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 68088.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1527025.4531 EKtot = 532490.4427 EPtot = -2059515.8957 BOND = 22057.1318 ANGLE = 58540.7479 DIHED = 77458.9820 1-4 NB = 25665.8653 1-4 EEL = 341167.4586 VDWAALS = 216107.9892 EELEC = -2800514.0705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 68089.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1527021.9534 EKtot = 532622.8064 EPtot = -2059644.7598 BOND = 22174.8069 ANGLE = 58716.7218 DIHED = 77419.2562 1-4 NB = 25629.8456 1-4 EEL = 341151.0057 VDWAALS = 217854.9274 EELEC = -2802591.3233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 68090.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527026.1867 EKtot = 532792.3268 EPtot = -2059818.5135 BOND = 21953.9183 ANGLE = 58324.1684 DIHED = 77632.9687 1-4 NB = 25710.8288 1-4 EEL = 341328.1691 VDWAALS = 216071.3405 EELEC = -2800839.9073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 68091.000 TEMP(K) = 347.87 PRESS = 0.0 Etot = -1527020.8562 EKtot = 532140.5196 EPtot = -2059161.3759 BOND = 22177.7655 ANGLE = 58545.7934 DIHED = 77377.9957 1-4 NB = 25643.5243 1-4 EEL = 341140.0852 VDWAALS = 216486.7493 EELEC = -2800533.2891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 68092.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527027.7873 EKtot = 532751.8133 EPtot = -2059779.6006 BOND = 22085.0003 ANGLE = 58556.8914 DIHED = 77379.3289 1-4 NB = 25649.2779 1-4 EEL = 341212.9409 VDWAALS = 218338.8055 EELEC = -2803001.8455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 68093.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527026.8329 EKtot = 532934.3732 EPtot = -2059961.2061 BOND = 22051.8097 ANGLE = 58523.1444 DIHED = 77475.9851 1-4 NB = 25665.2271 1-4 EEL = 341180.6036 VDWAALS = 217238.6743 EELEC = -2802096.6502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 68094.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1527026.9757 EKtot = 532291.9627 EPtot = -2059318.9385 BOND = 22048.9496 ANGLE = 58591.7585 DIHED = 77311.3795 1-4 NB = 25555.6322 1-4 EEL = 340955.0153 VDWAALS = 217002.2278 EELEC = -2800783.9014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 68095.000 TEMP(K) = 347.26 PRESS = 0.0 Etot = -1527026.1796 EKtot = 531207.5334 EPtot = -2058233.7129 BOND = 22189.6958 ANGLE = 58524.7800 DIHED = 77401.4534 1-4 NB = 25752.9240 1-4 EEL = 341271.3890 VDWAALS = 216502.4073 EELEC = -2799876.3624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 68096.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1527031.8321 EKtot = 533451.4211 EPtot = -2060483.2532 BOND = 22215.4007 ANGLE = 58282.6000 DIHED = 77359.6754 1-4 NB = 25589.9331 1-4 EEL = 341379.9411 VDWAALS = 218148.0893 EELEC = -2803458.8929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 68097.000 TEMP(K) = 347.79 PRESS = 0.0 Etot = -1527025.6550 EKtot = 532024.7786 EPtot = -2059050.4336 BOND = 22039.6626 ANGLE = 58556.1418 DIHED = 77305.0322 1-4 NB = 25786.1563 1-4 EEL = 341557.0502 VDWAALS = 217593.2261 EELEC = -2801887.7027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 68098.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527025.0996 EKtot = 533012.3344 EPtot = -2060037.4341 BOND = 22132.0526 ANGLE = 58334.9409 DIHED = 77568.6068 1-4 NB = 25657.6768 1-4 EEL = 341321.8365 VDWAALS = 217390.2686 EELEC = -2802442.8162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 68099.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1527026.3743 EKtot = 532493.3182 EPtot = -2059519.6925 BOND = 22412.5426 ANGLE = 58427.2929 DIHED = 77483.5826 1-4 NB = 25586.0910 1-4 EEL = 341054.6470 VDWAALS = 215739.6323 EELEC = -2800223.4809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 68100.000 TEMP(K) = 348.98 PRESS = 0.0 Etot = -1527027.2652 EKtot = 533847.3618 EPtot = -2060874.6270 BOND = 22077.8231 ANGLE = 58455.3317 DIHED = 77247.4831 1-4 NB = 25589.8012 1-4 EEL = 340970.1651 VDWAALS = 216064.9099 EELEC = -2801280.1412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 68101.000 TEMP(K) = 349.04 PRESS = 0.0 Etot = -1527024.6718 EKtot = 533933.4788 EPtot = -2060958.1506 BOND = 22030.8718 ANGLE = 58764.1029 DIHED = 77350.9115 1-4 NB = 25702.8773 1-4 EEL = 341278.9695 VDWAALS = 218491.4529 EELEC = -2804577.3364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 68102.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527026.8169 EKtot = 533045.8755 EPtot = -2060072.6924 BOND = 21961.5856 ANGLE = 58723.6032 DIHED = 77240.1564 1-4 NB = 25672.6101 1-4 EEL = 341160.6419 VDWAALS = 217077.8635 EELEC = -2801909.1529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 68103.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527031.6480 EKtot = 533172.2250 EPtot = -2060203.8731 BOND = 21955.3669 ANGLE = 58089.9438 DIHED = 77624.2848 1-4 NB = 25571.1826 1-4 EEL = 340995.7110 VDWAALS = 217978.4240 EELEC = -2802418.7863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 68104.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527025.2084 EKtot = 532826.3355 EPtot = -2059851.5439 BOND = 22037.7902 ANGLE = 58416.4376 DIHED = 77535.2050 1-4 NB = 25708.4341 1-4 EEL = 341263.3880 VDWAALS = 216970.0577 EELEC = -2801782.8565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 68105.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527028.5768 EKtot = 532864.8643 EPtot = -2059893.4410 BOND = 21929.3456 ANGLE = 58428.7079 DIHED = 77518.2528 1-4 NB = 25702.8002 1-4 EEL = 341172.4068 VDWAALS = 216779.4520 EELEC = -2801424.4065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 68106.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527024.1022 EKtot = 533061.1924 EPtot = -2060085.2946 BOND = 22101.0099 ANGLE = 58318.7898 DIHED = 77396.5383 1-4 NB = 25724.3887 1-4 EEL = 341355.6060 VDWAALS = 217081.2961 EELEC = -2802062.9234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 68107.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527021.9362 EKtot = 532755.0929 EPtot = -2059777.0292 BOND = 22122.3504 ANGLE = 58368.1107 DIHED = 77395.5752 1-4 NB = 25662.4967 1-4 EEL = 341420.8916 VDWAALS = 217464.7631 EELEC = -2802211.2168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 68108.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1527024.9155 EKtot = 533399.7365 EPtot = -2060424.6520 BOND = 21874.1243 ANGLE = 58514.0338 DIHED = 77336.1445 1-4 NB = 25776.2144 1-4 EEL = 340720.6101 VDWAALS = 217848.5559 EELEC = -2802494.3350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 68109.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1527022.0896 EKtot = 532680.2343 EPtot = -2059702.3240 BOND = 22156.8614 ANGLE = 58305.2034 DIHED = 77411.7382 1-4 NB = 25594.0318 1-4 EEL = 341173.1088 VDWAALS = 218737.3420 EELEC = -2803080.6095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 68110.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527023.0129 EKtot = 532876.3087 EPtot = -2059899.3216 BOND = 22076.3977 ANGLE = 58100.0203 DIHED = 77249.6887 1-4 NB = 25677.7102 1-4 EEL = 341374.9878 VDWAALS = 217023.2725 EELEC = -2801401.3987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 68111.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527023.7060 EKtot = 532570.9361 EPtot = -2059594.6420 BOND = 22072.2585 ANGLE = 58338.5140 DIHED = 77489.0388 1-4 NB = 25651.3811 1-4 EEL = 341391.6927 VDWAALS = 217028.1866 EELEC = -2801565.7139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 68112.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527020.3198 EKtot = 532864.4497 EPtot = -2059884.7695 BOND = 21975.5001 ANGLE = 58486.5545 DIHED = 77507.5756 1-4 NB = 25687.9020 1-4 EEL = 341267.6076 VDWAALS = 216700.6898 EELEC = -2801510.5991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 68113.000 TEMP(K) = 349.09 PRESS = 0.0 Etot = -1527028.6816 EKtot = 534010.1180 EPtot = -2061038.7996 BOND = 21777.1736 ANGLE = 58477.3911 DIHED = 77617.2723 1-4 NB = 25751.2367 1-4 EEL = 341363.4354 VDWAALS = 218181.6482 EELEC = -2804206.9569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 68114.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527031.4238 EKtot = 532607.3166 EPtot = -2059638.7404 BOND = 21969.9043 ANGLE = 58277.5516 DIHED = 77341.7229 1-4 NB = 25727.4035 1-4 EEL = 341405.7599 VDWAALS = 217246.2436 EELEC = -2801607.3262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 68115.000 TEMP(K) = 347.76 PRESS = 0.0 Etot = -1527026.8159 EKtot = 531982.5276 EPtot = -2059009.3435 BOND = 21974.6373 ANGLE = 58391.8459 DIHED = 77409.1624 1-4 NB = 25679.1454 1-4 EEL = 341278.4728 VDWAALS = 217296.7081 EELEC = -2801039.3154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 68116.000 TEMP(K) = 347.73 PRESS = 0.0 Etot = -1527025.2834 EKtot = 531939.4385 EPtot = -2058964.7219 BOND = 22227.0806 ANGLE = 58393.1496 DIHED = 77449.1668 1-4 NB = 25738.4210 1-4 EEL = 341335.3885 VDWAALS = 217999.5965 EELEC = -2802107.5249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 68117.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527022.5727 EKtot = 532379.0899 EPtot = -2059401.6625 BOND = 21792.8162 ANGLE = 58376.5791 DIHED = 77673.8222 1-4 NB = 25804.4295 1-4 EEL = 341412.1551 VDWAALS = 217150.6733 EELEC = -2801612.1379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 68118.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1527022.8377 EKtot = 532492.3040 EPtot = -2059515.1418 BOND = 21991.3234 ANGLE = 58354.5566 DIHED = 77574.9380 1-4 NB = 25705.9559 1-4 EEL = 341458.5790 VDWAALS = 216095.7283 EELEC = -2800696.2229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 68119.000 TEMP(K) = 347.82 PRESS = 0.0 Etot = -1527020.5452 EKtot = 532063.4791 EPtot = -2059084.0243 BOND = 22138.9579 ANGLE = 58693.4730 DIHED = 77462.2216 1-4 NB = 25752.5735 1-4 EEL = 341122.0471 VDWAALS = 217266.9712 EELEC = -2801520.2686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 68120.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1527025.4718 EKtot = 533248.1267 EPtot = -2060273.5985 BOND = 22091.0781 ANGLE = 58310.1912 DIHED = 77303.3298 1-4 NB = 25775.2821 1-4 EEL = 341480.4807 VDWAALS = 218192.0509 EELEC = -2803426.0113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 68121.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1527019.9334 EKtot = 532281.3649 EPtot = -2059301.2983 BOND = 22083.6487 ANGLE = 58786.5677 DIHED = 77552.5596 1-4 NB = 25607.2215 1-4 EEL = 341040.9704 VDWAALS = 218256.5280 EELEC = -2802628.7940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 68122.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1527030.0833 EKtot = 533350.3965 EPtot = -2060380.4799 BOND = 22069.1477 ANGLE = 58541.2642 DIHED = 77517.7760 1-4 NB = 25725.2295 1-4 EEL = 341240.2613 VDWAALS = 216920.8980 EELEC = -2802395.0566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 68123.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527021.8423 EKtot = 532364.8487 EPtot = -2059386.6910 BOND = 21925.8385 ANGLE = 58586.2418 DIHED = 77480.8818 1-4 NB = 25680.1910 1-4 EEL = 341464.2628 VDWAALS = 216705.4232 EELEC = -2801229.5302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 68124.000 TEMP(K) = 347.80 PRESS = 0.0 Etot = -1527013.3803 EKtot = 532033.5004 EPtot = -2059046.8808 BOND = 21962.4042 ANGLE = 59036.8654 DIHED = 77521.6502 1-4 NB = 25638.7901 1-4 EEL = 341048.4838 VDWAALS = 216235.4983 EELEC = -2800490.5728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 68125.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527025.9549 EKtot = 532858.4740 EPtot = -2059884.4289 BOND = 22126.5642 ANGLE = 58526.7743 DIHED = 77424.0666 1-4 NB = 25613.0258 1-4 EEL = 341343.7547 VDWAALS = 216404.8576 EELEC = -2801323.4721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 68126.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527022.0642 EKtot = 532665.4852 EPtot = -2059687.5494 BOND = 22207.6251 ANGLE = 58356.8731 DIHED = 77529.9001 1-4 NB = 25723.4968 1-4 EEL = 340890.7245 VDWAALS = 216355.2760 EELEC = -2800751.4449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 68127.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1527027.4667 EKtot = 532305.7705 EPtot = -2059333.2372 BOND = 22040.4561 ANGLE = 58637.9626 DIHED = 77343.4606 1-4 NB = 25830.9387 1-4 EEL = 341219.7451 VDWAALS = 216148.9231 EELEC = -2800554.7235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 68128.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1527023.1684 EKtot = 533235.1289 EPtot = -2060258.2973 BOND = 22147.2286 ANGLE = 58481.8859 DIHED = 77404.8736 1-4 NB = 25717.1572 1-4 EEL = 341454.2663 VDWAALS = 216964.4242 EELEC = -2802428.1331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 68129.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527028.0014 EKtot = 532585.0308 EPtot = -2059613.0322 BOND = 22031.9355 ANGLE = 58680.2839 DIHED = 77328.1720 1-4 NB = 25562.4546 1-4 EEL = 341245.5997 VDWAALS = 216630.6076 EELEC = -2801092.0855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 68130.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1527036.4370 EKtot = 533487.7652 EPtot = -2060524.2022 BOND = 21935.7072 ANGLE = 58477.2187 DIHED = 77546.2607 1-4 NB = 25633.0651 1-4 EEL = 341318.6530 VDWAALS = 216159.1698 EELEC = -2801594.2768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 68131.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527031.9834 EKtot = 533159.6518 EPtot = -2060191.6352 BOND = 22009.8219 ANGLE = 58155.1622 DIHED = 77345.0271 1-4 NB = 25726.0983 1-4 EEL = 341548.8888 VDWAALS = 218217.5300 EELEC = -2803194.1636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 68132.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527025.0250 EKtot = 532905.0673 EPtot = -2059930.0923 BOND = 22337.9255 ANGLE = 58331.3905 DIHED = 77260.0737 1-4 NB = 25803.5625 1-4 EEL = 341045.4944 VDWAALS = 217074.9281 EELEC = -2801783.4671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 68133.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527029.8822 EKtot = 532931.5067 EPtot = -2059961.3889 BOND = 21965.3253 ANGLE = 58752.3813 DIHED = 77420.7687 1-4 NB = 25650.7720 1-4 EEL = 341238.8963 VDWAALS = 216652.8387 EELEC = -2801642.3712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 68134.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1527032.9319 EKtot = 533517.0687 EPtot = -2060550.0006 BOND = 22076.9691 ANGLE = 58279.7968 DIHED = 77425.6701 1-4 NB = 25714.6553 1-4 EEL = 341193.7151 VDWAALS = 217852.0035 EELEC = -2803092.8107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 68135.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527030.1608 EKtot = 533070.8624 EPtot = -2060101.0233 BOND = 21977.3021 ANGLE = 58536.9190 DIHED = 77594.1980 1-4 NB = 25569.8805 1-4 EEL = 340936.6471 VDWAALS = 216788.5176 EELEC = -2801504.4876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 68136.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527029.8190 EKtot = 532772.6487 EPtot = -2059802.4677 BOND = 22118.4521 ANGLE = 58440.0939 DIHED = 77668.2567 1-4 NB = 25666.7109 1-4 EEL = 341067.6317 VDWAALS = 216549.8967 EELEC = -2801313.5096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 68137.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527024.6205 EKtot = 533023.9112 EPtot = -2060048.5317 BOND = 22022.5604 ANGLE = 58666.6894 DIHED = 77545.3401 1-4 NB = 25508.2019 1-4 EEL = 341009.2846 VDWAALS = 217477.3258 EELEC = -2802277.9339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 68138.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527016.2572 EKtot = 532871.5398 EPtot = -2059887.7970 BOND = 22281.6061 ANGLE = 58419.3531 DIHED = 77376.9263 1-4 NB = 25703.2223 1-4 EEL = 341133.9964 VDWAALS = 216776.9380 EELEC = -2801579.8392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 68139.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527023.1800 EKtot = 532562.7832 EPtot = -2059585.9632 BOND = 22140.9026 ANGLE = 58544.7755 DIHED = 77178.0557 1-4 NB = 25770.3191 1-4 EEL = 341461.1585 VDWAALS = 217686.3195 EELEC = -2802367.4941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 68140.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527019.5133 EKtot = 532931.2702 EPtot = -2059950.7836 BOND = 22109.4238 ANGLE = 58824.9327 DIHED = 77293.3453 1-4 NB = 25592.3389 1-4 EEL = 341117.6765 VDWAALS = 216048.6386 EELEC = -2800937.1393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 68141.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527021.1803 EKtot = 532983.5865 EPtot = -2060004.7667 BOND = 22141.7788 ANGLE = 58496.9638 DIHED = 77613.9740 1-4 NB = 25661.1524 1-4 EEL = 341253.3426 VDWAALS = 216995.7996 EELEC = -2802167.7778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 68142.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1527021.2509 EKtot = 532196.2876 EPtot = -2059217.5385 BOND = 22067.3062 ANGLE = 58763.6248 DIHED = 77676.3487 1-4 NB = 25691.9892 1-4 EEL = 341016.6629 VDWAALS = 217042.1215 EELEC = -2801475.5918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 68143.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527031.5460 EKtot = 533027.6780 EPtot = -2060059.2240 BOND = 22015.0684 ANGLE = 58433.8267 DIHED = 77313.3185 1-4 NB = 25623.9399 1-4 EEL = 341175.4963 VDWAALS = 217098.4771 EELEC = -2801719.3509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 68144.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527032.8425 EKtot = 532948.7081 EPtot = -2059981.5506 BOND = 22165.7348 ANGLE = 58507.0486 DIHED = 77402.4154 1-4 NB = 25636.4798 1-4 EEL = 341135.5505 VDWAALS = 217835.8710 EELEC = -2802664.6508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 68145.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527024.3420 EKtot = 533021.6865 EPtot = -2060046.0286 BOND = 22069.7906 ANGLE = 58692.9662 DIHED = 77511.6598 1-4 NB = 25621.9473 1-4 EEL = 341058.5865 VDWAALS = 217346.0443 EELEC = -2802347.0233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 68146.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1527026.3647 EKtot = 533219.1225 EPtot = -2060245.4872 BOND = 21890.1739 ANGLE = 58585.7025 DIHED = 77478.5304 1-4 NB = 25658.5278 1-4 EEL = 341168.4411 VDWAALS = 217419.6011 EELEC = -2802446.4639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 68147.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1527022.6269 EKtot = 532159.2972 EPtot = -2059181.9242 BOND = 22126.7284 ANGLE = 58824.4759 DIHED = 77317.5877 1-4 NB = 25682.8342 1-4 EEL = 341251.9949 VDWAALS = 217120.0663 EELEC = -2801505.6116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 68148.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527017.8329 EKtot = 532524.9911 EPtot = -2059542.8240 BOND = 22089.0261 ANGLE = 58579.6712 DIHED = 77515.8996 1-4 NB = 25599.4246 1-4 EEL = 341137.3892 VDWAALS = 216421.9987 EELEC = -2800886.2335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 68149.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527024.0232 EKtot = 533257.6492 EPtot = -2060281.6725 BOND = 22019.1631 ANGLE = 58298.8043 DIHED = 77499.7572 1-4 NB = 25601.9053 1-4 EEL = 341457.3000 VDWAALS = 218086.6536 EELEC = -2803245.2560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 68150.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1527024.2654 EKtot = 533362.1880 EPtot = -2060386.4534 BOND = 21968.4353 ANGLE = 58901.7132 DIHED = 77634.7185 1-4 NB = 25552.6307 1-4 EEL = 341255.2805 VDWAALS = 218147.0079 EELEC = -2803846.2397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 68151.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1527027.2099 EKtot = 533879.4090 EPtot = -2060906.6189 BOND = 22126.2658 ANGLE = 58651.4501 DIHED = 77122.2741 1-4 NB = 25604.5948 1-4 EEL = 341443.4717 VDWAALS = 217671.1826 EELEC = -2803525.8580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 68152.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527024.0579 EKtot = 532763.2172 EPtot = -2059787.2751 BOND = 21983.9769 ANGLE = 58699.8421 DIHED = 77462.5700 1-4 NB = 25574.8692 1-4 EEL = 341189.6375 VDWAALS = 217115.9948 EELEC = -2801814.1655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 68153.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527023.4506 EKtot = 532934.8900 EPtot = -2059958.3406 BOND = 22158.7090 ANGLE = 58780.6245 DIHED = 77589.8587 1-4 NB = 25661.4982 1-4 EEL = 341356.9957 VDWAALS = 218382.6670 EELEC = -2803888.6937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 68154.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527019.7040 EKtot = 533034.2762 EPtot = -2060053.9802 BOND = 21980.7685 ANGLE = 58774.8483 DIHED = 77329.4704 1-4 NB = 25726.8767 1-4 EEL = 341423.4162 VDWAALS = 217894.5171 EELEC = -2803183.8774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 68155.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1527034.4854 EKtot = 533401.6647 EPtot = -2060436.1501 BOND = 22029.1930 ANGLE = 58281.1201 DIHED = 77510.2159 1-4 NB = 25724.8289 1-4 EEL = 341621.7019 VDWAALS = 218209.9460 EELEC = -2803813.1560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 68156.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527022.0383 EKtot = 532555.8428 EPtot = -2059577.8811 BOND = 22152.8505 ANGLE = 58862.2826 DIHED = 77412.9290 1-4 NB = 25542.6647 1-4 EEL = 341183.5009 VDWAALS = 216787.3800 EELEC = -2801519.4888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 68157.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1527027.0352 EKtot = 533456.5864 EPtot = -2060483.6216 BOND = 22219.2209 ANGLE = 58488.7901 DIHED = 77519.2093 1-4 NB = 25615.1129 1-4 EEL = 341394.6611 VDWAALS = 218267.3207 EELEC = -2803987.9365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 68158.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527020.1625 EKtot = 533051.1729 EPtot = -2060071.3354 BOND = 22401.1491 ANGLE = 58843.0204 DIHED = 77443.5143 1-4 NB = 25715.0759 1-4 EEL = 341251.9917 VDWAALS = 217077.5098 EELEC = -2802803.5966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 68159.000 TEMP(K) = 349.04 PRESS = 0.0 Etot = -1527024.0747 EKtot = 533939.0147 EPtot = -2060963.0895 BOND = 22427.0141 ANGLE = 58987.6601 DIHED = 77364.3715 1-4 NB = 25665.9857 1-4 EEL = 341371.0857 VDWAALS = 216394.0743 EELEC = -2803173.2810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 68160.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527024.3281 EKtot = 533258.4604 EPtot = -2060282.7885 BOND = 22022.9115 ANGLE = 58563.8657 DIHED = 77450.1893 1-4 NB = 25658.9743 1-4 EEL = 341280.9848 VDWAALS = 216257.7399 EELEC = -2801517.4539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 68161.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527026.3751 EKtot = 532704.2768 EPtot = -2059730.6519 BOND = 22027.2570 ANGLE = 58977.5813 DIHED = 77667.8433 1-4 NB = 25547.6146 1-4 EEL = 341146.7171 VDWAALS = 216785.4845 EELEC = -2801883.1497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 68162.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527027.5662 EKtot = 532572.9375 EPtot = -2059600.5038 BOND = 22182.6416 ANGLE = 58334.3194 DIHED = 77349.9263 1-4 NB = 25682.4127 1-4 EEL = 341429.5956 VDWAALS = 217318.9157 EELEC = -2801898.3150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 68163.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527022.7793 EKtot = 533063.4063 EPtot = -2060086.1855 BOND = 22028.1160 ANGLE = 58791.3731 DIHED = 77376.9250 1-4 NB = 25745.0457 1-4 EEL = 341294.8420 VDWAALS = 217598.0629 EELEC = -2802920.5502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 68164.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1527029.3361 EKtot = 533394.3675 EPtot = -2060423.7036 BOND = 22028.6415 ANGLE = 58770.1007 DIHED = 77470.3690 1-4 NB = 25489.7543 1-4 EEL = 341557.7735 VDWAALS = 218354.6848 EELEC = -2804095.0273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 68165.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527028.7914 EKtot = 532743.7098 EPtot = -2059772.5012 BOND = 22156.6816 ANGLE = 58566.9272 DIHED = 77430.5385 1-4 NB = 25642.4718 1-4 EEL = 341215.4846 VDWAALS = 218972.1085 EELEC = -2803756.7134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 68166.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1527029.3823 EKtot = 532689.6060 EPtot = -2059718.9883 BOND = 22083.0443 ANGLE = 58445.3466 DIHED = 77409.5918 1-4 NB = 25692.1562 1-4 EEL = 341442.2214 VDWAALS = 217087.5212 EELEC = -2801878.8698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 68167.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527021.0578 EKtot = 533007.8773 EPtot = -2060028.9351 BOND = 22013.9005 ANGLE = 58714.0585 DIHED = 77402.8645 1-4 NB = 25626.8964 1-4 EEL = 341112.6884 VDWAALS = 217060.2248 EELEC = -2801959.5682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 68168.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1527022.1908 EKtot = 532346.6917 EPtot = -2059368.8825 BOND = 22367.3416 ANGLE = 58615.6788 DIHED = 77519.2354 1-4 NB = 25545.1604 1-4 EEL = 341258.4155 VDWAALS = 217222.1473 EELEC = -2801896.8613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 68169.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527023.1677 EKtot = 532593.5727 EPtot = -2059616.7403 BOND = 22073.1376 ANGLE = 58582.8081 DIHED = 77491.7914 1-4 NB = 25606.5638 1-4 EEL = 341071.2976 VDWAALS = 217225.9293 EELEC = -2801668.2682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 68170.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527022.4405 EKtot = 532566.1070 EPtot = -2059588.5476 BOND = 22230.8298 ANGLE = 58771.0170 DIHED = 77440.9221 1-4 NB = 25602.7117 1-4 EEL = 341006.4386 VDWAALS = 218617.9056 EELEC = -2803258.3724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 68171.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527027.2271 EKtot = 533165.9201 EPtot = -2060193.1472 BOND = 21985.2031 ANGLE = 58459.4658 DIHED = 77410.2529 1-4 NB = 25703.3564 1-4 EEL = 341367.1921 VDWAALS = 217161.1715 EELEC = -2802279.7889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 68172.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527027.6478 EKtot = 532790.8197 EPtot = -2059818.4675 BOND = 22212.4074 ANGLE = 58248.1059 DIHED = 77361.7222 1-4 NB = 25638.9525 1-4 EEL = 341335.6161 VDWAALS = 217318.7021 EELEC = -2801933.9737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 68173.000 TEMP(K) = 348.97 PRESS = 0.0 Etot = -1527029.6601 EKtot = 533835.8660 EPtot = -2060865.5261 BOND = 21981.6392 ANGLE = 58647.9333 DIHED = 77421.6951 1-4 NB = 25653.5026 1-4 EEL = 341489.6458 VDWAALS = 218365.7793 EELEC = -2804425.7213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 68174.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527026.7458 EKtot = 533058.9239 EPtot = -2060085.6697 BOND = 22098.9196 ANGLE = 58438.8448 DIHED = 77528.2858 1-4 NB = 25667.8162 1-4 EEL = 341403.0816 VDWAALS = 218280.0007 EELEC = -2803502.6184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 68175.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527022.0419 EKtot = 532880.5711 EPtot = -2059902.6129 BOND = 22150.0883 ANGLE = 58630.1510 DIHED = 77361.7933 1-4 NB = 25677.4328 1-4 EEL = 341573.9015 VDWAALS = 216712.2452 EELEC = -2802008.2251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 68176.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527026.8529 EKtot = 533090.1034 EPtot = -2060116.9562 BOND = 22083.4645 ANGLE = 58279.9273 DIHED = 77457.5471 1-4 NB = 25616.0718 1-4 EEL = 341363.4576 VDWAALS = 217288.8118 EELEC = -2802206.2363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 68177.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527020.5316 EKtot = 532323.1663 EPtot = -2059343.6979 BOND = 22351.8028 ANGLE = 58830.7245 DIHED = 77371.3923 1-4 NB = 25596.4935 1-4 EEL = 341212.0572 VDWAALS = 217811.7582 EELEC = -2802517.9264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 68178.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527025.6508 EKtot = 532925.5941 EPtot = -2059951.2449 BOND = 22090.9783 ANGLE = 58361.0758 DIHED = 77429.3098 1-4 NB = 25740.4251 1-4 EEL = 341401.3207 VDWAALS = 216618.2667 EELEC = -2801592.6213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 68179.000 TEMP(K) = 347.82 PRESS = 0.0 Etot = -1527023.0181 EKtot = 532069.3022 EPtot = -2059092.3203 BOND = 22182.6461 ANGLE = 58771.9308 DIHED = 77387.1440 1-4 NB = 25634.9280 1-4 EEL = 341310.4821 VDWAALS = 216474.6693 EELEC = -2800854.1205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 68180.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527024.5305 EKtot = 533006.6314 EPtot = -2060031.1618 BOND = 22220.5432 ANGLE = 58513.5626 DIHED = 77560.6717 1-4 NB = 25722.3539 1-4 EEL = 340968.8551 VDWAALS = 217075.5964 EELEC = -2802092.7446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 68181.000 TEMP(K) = 347.73 PRESS = 0.0 Etot = -1527016.5906 EKtot = 531926.0740 EPtot = -2058942.6646 BOND = 22248.1130 ANGLE = 58610.7155 DIHED = 77547.6881 1-4 NB = 25613.2140 1-4 EEL = 341345.6306 VDWAALS = 216828.5820 EELEC = -2801136.6078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 68182.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527025.8290 EKtot = 532826.0983 EPtot = -2059851.9273 BOND = 22068.3920 ANGLE = 58351.3888 DIHED = 77450.3223 1-4 NB = 25627.1296 1-4 EEL = 341498.8718 VDWAALS = 217651.8828 EELEC = -2802499.9145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 68183.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527027.4481 EKtot = 532454.2167 EPtot = -2059481.6649 BOND = 21997.1038 ANGLE = 58334.6447 DIHED = 77510.8602 1-4 NB = 25728.5338 1-4 EEL = 341062.0848 VDWAALS = 217060.6599 EELEC = -2801175.5521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 68184.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1527027.2667 EKtot = 533580.6059 EPtot = -2060607.8726 BOND = 22207.2122 ANGLE = 58502.4245 DIHED = 77454.0992 1-4 NB = 25580.9194 1-4 EEL = 341221.9408 VDWAALS = 218001.7927 EELEC = -2803576.2614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 68185.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527026.0525 EKtot = 533040.8991 EPtot = -2060066.9516 BOND = 21947.0669 ANGLE = 58303.8192 DIHED = 77423.0249 1-4 NB = 25628.4701 1-4 EEL = 341453.9462 VDWAALS = 217433.1638 EELEC = -2802256.4427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 68186.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1527027.0396 EKtot = 532477.9590 EPtot = -2059504.9986 BOND = 22048.0977 ANGLE = 58461.4221 DIHED = 77520.9575 1-4 NB = 25721.7653 1-4 EEL = 341233.0370 VDWAALS = 218831.4488 EELEC = -2803321.7270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 68187.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527027.8129 EKtot = 532724.1350 EPtot = -2059751.9479 BOND = 22088.8861 ANGLE = 58264.1404 DIHED = 77386.7529 1-4 NB = 25585.3881 1-4 EEL = 341187.9446 VDWAALS = 217420.4763 EELEC = -2801685.5363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 68188.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527025.7908 EKtot = 533129.5039 EPtot = -2060155.2947 BOND = 22152.3570 ANGLE = 58194.7270 DIHED = 77335.5147 1-4 NB = 25711.4857 1-4 EEL = 341279.7651 VDWAALS = 217656.5574 EELEC = -2802485.7016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 68189.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527024.1148 EKtot = 532410.9612 EPtot = -2059435.0760 BOND = 21876.3583 ANGLE = 58469.7437 DIHED = 77407.6061 1-4 NB = 25684.0717 1-4 EEL = 341057.2427 VDWAALS = 216641.4969 EELEC = -2800571.5955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 68190.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527021.7960 EKtot = 532803.7587 EPtot = -2059825.5547 BOND = 22236.4629 ANGLE = 58515.6501 DIHED = 77490.5387 1-4 NB = 25678.1085 1-4 EEL = 341064.5256 VDWAALS = 216658.8291 EELEC = -2801469.6696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 68191.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1527021.4843 EKtot = 532132.6732 EPtot = -2059154.1574 BOND = 22053.1755 ANGLE = 58712.6359 DIHED = 77546.2500 1-4 NB = 25637.2503 1-4 EEL = 341414.1648 VDWAALS = 217764.0662 EELEC = -2802281.7002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 68192.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527025.6249 EKtot = 532524.7165 EPtot = -2059550.3414 BOND = 21929.3559 ANGLE = 58453.8222 DIHED = 77294.9804 1-4 NB = 25715.4024 1-4 EEL = 341460.3289 VDWAALS = 216557.0044 EELEC = -2800961.2357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 68193.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527031.3189 EKtot = 532978.8535 EPtot = -2060010.1724 BOND = 21727.9344 ANGLE = 58504.1690 DIHED = 77373.2129 1-4 NB = 25683.3111 1-4 EEL = 341521.0632 VDWAALS = 216891.2036 EELEC = -2801711.0665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 68194.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527023.8167 EKtot = 532880.0324 EPtot = -2059903.8491 BOND = 22198.5510 ANGLE = 58539.7291 DIHED = 77421.5852 1-4 NB = 25603.8779 1-4 EEL = 341393.8118 VDWAALS = 217096.5130 EELEC = -2802157.9171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 68195.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1527032.8238 EKtot = 533587.4533 EPtot = -2060620.2771 BOND = 22106.8028 ANGLE = 58541.0931 DIHED = 77386.4606 1-4 NB = 25758.4030 1-4 EEL = 341344.2194 VDWAALS = 216899.5001 EELEC = -2802656.7561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 68196.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527029.5797 EKtot = 533043.4150 EPtot = -2060072.9947 BOND = 22102.9645 ANGLE = 58422.6008 DIHED = 77371.5146 1-4 NB = 25731.8815 1-4 EEL = 341404.7845 VDWAALS = 216524.7644 EELEC = -2801631.5049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 68197.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1527028.4529 EKtot = 533469.5255 EPtot = -2060497.9784 BOND = 22121.8896 ANGLE = 58294.4377 DIHED = 77469.2751 1-4 NB = 25691.1853 1-4 EEL = 341327.5870 VDWAALS = 217738.9306 EELEC = -2803141.2836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 68198.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527030.1569 EKtot = 532974.0145 EPtot = -2060004.1714 BOND = 22076.9416 ANGLE = 58420.7805 DIHED = 77244.6118 1-4 NB = 25720.2239 1-4 EEL = 341614.5321 VDWAALS = 218149.2667 EELEC = -2803230.5279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 68199.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527021.8384 EKtot = 532610.7349 EPtot = -2059632.5732 BOND = 22259.6744 ANGLE = 58768.2189 DIHED = 77551.5817 1-4 NB = 25627.3739 1-4 EEL = 341275.7524 VDWAALS = 216832.7506 EELEC = -2801947.9253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 68200.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1527031.7137 EKtot = 533523.7662 EPtot = -2060555.4799 BOND = 21971.8391 ANGLE = 58409.7724 DIHED = 77544.8120 1-4 NB = 25649.6508 1-4 EEL = 341258.3260 VDWAALS = 217426.5297 EELEC = -2802816.4099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 68201.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527028.6807 EKtot = 532448.7024 EPtot = -2059477.3831 BOND = 22015.6314 ANGLE = 58422.9711 DIHED = 77462.8857 1-4 NB = 25655.0792 1-4 EEL = 341318.7273 VDWAALS = 218054.0646 EELEC = -2802406.7425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 68202.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527026.6760 EKtot = 532672.4665 EPtot = -2059699.1425 BOND = 22136.1929 ANGLE = 58281.9653 DIHED = 77388.0434 1-4 NB = 25650.2891 1-4 EEL = 341407.6836 VDWAALS = 216875.8046 EELEC = -2801439.1215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 68203.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527020.1937 EKtot = 532707.9295 EPtot = -2059728.1232 BOND = 22110.2276 ANGLE = 58591.2647 DIHED = 77416.4614 1-4 NB = 25570.8533 1-4 EEL = 341451.4540 VDWAALS = 216025.0326 EELEC = -2800893.4168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 68204.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1527023.3616 EKtot = 532624.8309 EPtot = -2059648.1925 BOND = 22155.8429 ANGLE = 58460.6435 DIHED = 77403.6400 1-4 NB = 25644.9739 1-4 EEL = 341433.7171 VDWAALS = 217222.8512 EELEC = -2801969.8610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 68205.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1527021.6055 EKtot = 533615.7935 EPtot = -2060637.3990 BOND = 21952.9421 ANGLE = 58668.1117 DIHED = 77462.4530 1-4 NB = 25691.8656 1-4 EEL = 341105.1102 VDWAALS = 217704.7699 EELEC = -2803222.6516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 68206.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1527031.0478 EKtot = 533506.6483 EPtot = -2060537.6961 BOND = 22192.9827 ANGLE = 58455.8403 DIHED = 77400.4476 1-4 NB = 25590.6540 1-4 EEL = 341113.8017 VDWAALS = 216859.1626 EELEC = -2802150.5850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 68207.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1527026.7639 EKtot = 533334.6623 EPtot = -2060361.4262 BOND = 21985.1282 ANGLE = 58576.6906 DIHED = 77417.0283 1-4 NB = 25728.4041 1-4 EEL = 341332.9815 VDWAALS = 217267.6917 EELEC = -2802669.3505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 68208.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527025.5050 EKtot = 532819.2918 EPtot = -2059844.7968 BOND = 22080.7865 ANGLE = 58237.3551 DIHED = 77643.8710 1-4 NB = 25665.4847 1-4 EEL = 341329.9532 VDWAALS = 217730.6744 EELEC = -2802532.9217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 68209.000 TEMP(K) = 347.58 PRESS = 0.0 Etot = -1527025.8809 EKtot = 531704.4688 EPtot = -2058730.3497 BOND = 21998.3956 ANGLE = 58175.2253 DIHED = 77525.8805 1-4 NB = 25615.9060 1-4 EEL = 341364.8669 VDWAALS = 218000.7411 EELEC = -2801411.3652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 68210.000 TEMP(K) = 347.57 PRESS = 0.0 Etot = -1527020.8901 EKtot = 531694.4665 EPtot = -2058715.3567 BOND = 21980.3766 ANGLE = 58520.8998 DIHED = 77521.8804 1-4 NB = 25646.2339 1-4 EEL = 341434.2914 VDWAALS = 217418.0024 EELEC = -2801237.0412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 68211.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527028.4450 EKtot = 532761.5254 EPtot = -2059789.9704 BOND = 21918.0878 ANGLE = 58352.6666 DIHED = 77442.9572 1-4 NB = 25723.0677 1-4 EEL = 341147.6062 VDWAALS = 217083.6208 EELEC = -2801457.9768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 68212.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1527022.4274 EKtot = 533284.2547 EPtot = -2060306.6821 BOND = 21947.4027 ANGLE = 58728.6190 DIHED = 77229.3471 1-4 NB = 25603.6731 1-4 EEL = 341297.9969 VDWAALS = 216074.9505 EELEC = -2801188.6716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 68213.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527025.2612 EKtot = 532999.6350 EPtot = -2060024.8963 BOND = 22082.4776 ANGLE = 58721.2215 DIHED = 77433.8707 1-4 NB = 25562.6420 1-4 EEL = 341220.5324 VDWAALS = 217727.9965 EELEC = -2802773.6369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 68214.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527028.7534 EKtot = 533267.6036 EPtot = -2060296.3570 BOND = 22129.1183 ANGLE = 58659.8611 DIHED = 77505.9014 1-4 NB = 25535.3216 1-4 EEL = 341422.7934 VDWAALS = 215587.1435 EELEC = -2801136.4963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 68215.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527027.3813 EKtot = 532707.5477 EPtot = -2059734.9290 BOND = 22217.8126 ANGLE = 58666.3992 DIHED = 77422.0517 1-4 NB = 25591.8362 1-4 EEL = 341147.7727 VDWAALS = 217538.1924 EELEC = -2802318.9938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 68216.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527032.8517 EKtot = 533112.7921 EPtot = -2060145.6438 BOND = 22188.3338 ANGLE = 58304.4405 DIHED = 77515.3566 1-4 NB = 25645.0339 1-4 EEL = 341171.0755 VDWAALS = 217348.0260 EELEC = -2802317.9101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 68217.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1527030.2390 EKtot = 532291.2325 EPtot = -2059321.4715 BOND = 22173.3493 ANGLE = 58355.2347 DIHED = 77504.6823 1-4 NB = 25624.3445 1-4 EEL = 341365.2603 VDWAALS = 217854.4320 EELEC = -2802198.7745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 68218.000 TEMP(K) = 347.81 PRESS = 0.0 Etot = -1527027.2065 EKtot = 532060.6254 EPtot = -2059087.8320 BOND = 22103.6658 ANGLE = 58619.8795 DIHED = 77360.4183 1-4 NB = 25668.1766 1-4 EEL = 341201.8152 VDWAALS = 217164.4397 EELEC = -2801206.2270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 68219.000 TEMP(K) = 348.99 PRESS = 0.0 Etot = -1527029.2975 EKtot = 533856.3159 EPtot = -2060885.6134 BOND = 22070.0336 ANGLE = 58338.2252 DIHED = 77292.0781 1-4 NB = 25695.0341 1-4 EEL = 341030.7232 VDWAALS = 217067.3366 EELEC = -2802379.0442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 68220.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527024.8745 EKtot = 532377.9075 EPtot = -2059402.7820 BOND = 21884.2896 ANGLE = 58721.1958 DIHED = 77349.6376 1-4 NB = 25697.1030 1-4 EEL = 341212.1582 VDWAALS = 215966.0171 EELEC = -2800233.1833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 68221.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527027.0020 EKtot = 532971.4142 EPtot = -2059998.4162 BOND = 22163.1269 ANGLE = 58452.9950 DIHED = 77319.4505 1-4 NB = 25739.2825 1-4 EEL = 341477.4222 VDWAALS = 218107.8236 EELEC = -2803258.5169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 68222.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527026.0007 EKtot = 532646.4671 EPtot = -2059672.4678 BOND = 22077.5565 ANGLE = 58610.2390 DIHED = 77511.4448 1-4 NB = 25661.1218 1-4 EEL = 340777.8334 VDWAALS = 217718.3976 EELEC = -2802029.0610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 68223.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1527030.7774 EKtot = 533405.2833 EPtot = -2060436.0607 BOND = 22016.7822 ANGLE = 58447.8388 DIHED = 77238.2825 1-4 NB = 25635.1452 1-4 EEL = 341133.9271 VDWAALS = 217248.5480 EELEC = -2802156.5844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 68224.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1527030.5986 EKtot = 533460.8822 EPtot = -2060491.4808 BOND = 21844.4266 ANGLE = 58555.3528 DIHED = 77545.9552 1-4 NB = 25620.7812 1-4 EEL = 340980.9608 VDWAALS = 217129.1205 EELEC = -2802168.0778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 68225.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527027.4521 EKtot = 532749.0599 EPtot = -2059776.5120 BOND = 22044.1237 ANGLE = 58880.9271 DIHED = 77325.2778 1-4 NB = 25475.9758 1-4 EEL = 341125.6009 VDWAALS = 216661.6620 EELEC = -2801290.0794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 68226.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527028.7097 EKtot = 533072.6623 EPtot = -2060101.3720 BOND = 22031.7096 ANGLE = 58536.5280 DIHED = 77363.0641 1-4 NB = 25609.7857 1-4 EEL = 341167.5527 VDWAALS = 217547.8541 EELEC = -2802357.8661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 68227.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527026.8787 EKtot = 533204.1661 EPtot = -2060231.0448 BOND = 22026.6298 ANGLE = 58565.7472 DIHED = 77511.9725 1-4 NB = 25624.2343 1-4 EEL = 340985.8309 VDWAALS = 217392.6625 EELEC = -2802338.1220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 68228.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1527022.9419 EKtot = 532262.6427 EPtot = -2059285.5846 BOND = 21973.1779 ANGLE = 58627.0751 DIHED = 77547.2363 1-4 NB = 25702.9197 1-4 EEL = 341056.4041 VDWAALS = 217594.1742 EELEC = -2801786.5718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 68229.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527025.9377 EKtot = 532925.6664 EPtot = -2059951.6040 BOND = 22226.7223 ANGLE = 58485.3503 DIHED = 77655.6611 1-4 NB = 25794.9752 1-4 EEL = 340906.6603 VDWAALS = 217814.7062 EELEC = -2802835.6794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 68230.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527020.6572 EKtot = 532856.1402 EPtot = -2059876.7975 BOND = 22248.2726 ANGLE = 58788.4938 DIHED = 77557.1387 1-4 NB = 25579.5712 1-4 EEL = 341019.5063 VDWAALS = 218061.0173 EELEC = -2803130.7973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 68231.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527024.0777 EKtot = 533205.7217 EPtot = -2060229.7994 BOND = 22148.0696 ANGLE = 58385.3918 DIHED = 77456.5963 1-4 NB = 25646.0109 1-4 EEL = 341208.4682 VDWAALS = 216549.1263 EELEC = -2801623.4624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 68232.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1527030.6713 EKtot = 533421.6507 EPtot = -2060452.3220 BOND = 21804.6135 ANGLE = 58471.8836 DIHED = 77295.7084 1-4 NB = 25707.1649 1-4 EEL = 341535.6952 VDWAALS = 215330.1686 EELEC = -2800597.5563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 68233.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527024.3919 EKtot = 532703.1634 EPtot = -2059727.5554 BOND = 22245.8112 ANGLE = 58362.5623 DIHED = 77484.6994 1-4 NB = 25597.0591 1-4 EEL = 341215.3148 VDWAALS = 217172.4337 EELEC = -2801805.4359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 68234.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527026.3608 EKtot = 532764.8899 EPtot = -2059791.2507 BOND = 22119.8724 ANGLE = 58549.5844 DIHED = 77463.9179 1-4 NB = 25644.6496 1-4 EEL = 341221.9322 VDWAALS = 217206.2730 EELEC = -2801997.4801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 68235.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527025.8467 EKtot = 533053.5811 EPtot = -2060079.4278 BOND = 21943.9679 ANGLE = 58368.5166 DIHED = 77471.9565 1-4 NB = 25706.5920 1-4 EEL = 341459.8593 VDWAALS = 216772.6798 EELEC = -2801802.9998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 68236.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1527022.5136 EKtot = 532187.8513 EPtot = -2059210.3648 BOND = 22241.9979 ANGLE = 58487.2111 DIHED = 77503.5660 1-4 NB = 25613.9710 1-4 EEL = 341319.0668 VDWAALS = 216748.9118 EELEC = -2801125.0895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 68237.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1527029.5339 EKtot = 533682.5896 EPtot = -2060712.1235 BOND = 22181.8515 ANGLE = 58346.9698 DIHED = 77396.2617 1-4 NB = 25619.9847 1-4 EEL = 341525.8950 VDWAALS = 216760.8022 EELEC = -2802543.8883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 68238.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527024.1179 EKtot = 532422.8963 EPtot = -2059447.0142 BOND = 22014.5975 ANGLE = 58422.7310 DIHED = 77498.6337 1-4 NB = 25712.5485 1-4 EEL = 341447.0015 VDWAALS = 217799.6213 EELEC = -2802342.1478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 68239.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527026.4541 EKtot = 532785.7528 EPtot = -2059812.2069 BOND = 22212.5641 ANGLE = 58107.4012 DIHED = 77674.3325 1-4 NB = 25686.1575 1-4 EEL = 341314.5035 VDWAALS = 219621.8018 EELEC = -2804428.9676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 68240.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527029.9995 EKtot = 532962.2792 EPtot = -2059992.2787 BOND = 21935.3772 ANGLE = 58443.0996 DIHED = 77333.1340 1-4 NB = 25747.6928 1-4 EEL = 341360.9822 VDWAALS = 217109.5779 EELEC = -2801922.1423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 68241.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1527024.0616 EKtot = 533712.8486 EPtot = -2060736.9101 BOND = 22196.2709 ANGLE = 58503.4615 DIHED = 77419.4666 1-4 NB = 25651.1811 1-4 EEL = 341235.6625 VDWAALS = 218635.8243 EELEC = -2804378.7770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 68242.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527026.7207 EKtot = 533201.9166 EPtot = -2060228.6372 BOND = 21990.9401 ANGLE = 58556.0491 DIHED = 77397.3533 1-4 NB = 25655.1747 1-4 EEL = 341149.9989 VDWAALS = 218233.9072 EELEC = -2803212.0604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 68243.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1527019.1889 EKtot = 532099.7267 EPtot = -2059118.9156 BOND = 22295.8618 ANGLE = 58718.1671 DIHED = 77382.9692 1-4 NB = 25596.9485 1-4 EEL = 341012.1000 VDWAALS = 216791.9196 EELEC = -2800916.8817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 68244.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1527028.1564 EKtot = 532434.2549 EPtot = -2059462.4112 BOND = 22044.4493 ANGLE = 58440.6989 DIHED = 77464.6096 1-4 NB = 25831.4638 1-4 EEL = 341177.8434 VDWAALS = 218139.4508 EELEC = -2802560.9270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 68245.000 TEMP(K) = 347.82 PRESS = 0.0 Etot = -1527025.2354 EKtot = 532076.9587 EPtot = -2059102.1941 BOND = 21886.2428 ANGLE = 58287.6101 DIHED = 77403.6172 1-4 NB = 25759.6271 1-4 EEL = 341514.5090 VDWAALS = 216687.0162 EELEC = -2800640.8165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 68246.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527022.0963 EKtot = 532902.4159 EPtot = -2059924.5122 BOND = 22291.1147 ANGLE = 58318.2314 DIHED = 77555.4358 1-4 NB = 25623.2825 1-4 EEL = 341177.2562 VDWAALS = 217810.9350 EELEC = -2802700.7678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 68247.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1527024.9517 EKtot = 532124.4412 EPtot = -2059149.3929 BOND = 22035.5515 ANGLE = 58041.6849 DIHED = 77447.0579 1-4 NB = 25817.5656 1-4 EEL = 341457.5518 VDWAALS = 216387.4951 EELEC = -2800336.2998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 68248.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527020.2282 EKtot = 532749.2036 EPtot = -2059769.4318 BOND = 22108.6006 ANGLE = 58608.8044 DIHED = 77328.0418 1-4 NB = 25784.9281 1-4 EEL = 341327.5997 VDWAALS = 217009.6074 EELEC = -2801937.0138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 68249.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527026.1428 EKtot = 532597.6859 EPtot = -2059623.8287 BOND = 21892.9444 ANGLE = 58504.9766 DIHED = 77294.2349 1-4 NB = 25686.1894 1-4 EEL = 340924.5094 VDWAALS = 218328.4881 EELEC = -2802255.1715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 68250.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527020.6575 EKtot = 532363.0545 EPtot = -2059383.7120 BOND = 22018.2660 ANGLE = 58642.5348 DIHED = 77382.6005 1-4 NB = 25504.8636 1-4 EEL = 341156.5998 VDWAALS = 216642.2324 EELEC = -2800730.8093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 68251.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1527025.3488 EKtot = 532677.2823 EPtot = -2059702.6311 BOND = 22084.4543 ANGLE = 58758.5840 DIHED = 77422.3868 1-4 NB = 25557.0990 1-4 EEL = 340893.7353 VDWAALS = 217700.4295 EELEC = -2802119.3200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 68252.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527022.3263 EKtot = 533047.0777 EPtot = -2060069.4041 BOND = 22143.6093 ANGLE = 58402.6420 DIHED = 77369.0301 1-4 NB = 25611.8433 1-4 EEL = 341066.4591 VDWAALS = 218022.3353 EELEC = -2802685.3232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 68253.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1527026.4263 EKtot = 533290.1291 EPtot = -2060316.5554 BOND = 21978.2292 ANGLE = 58282.5589 DIHED = 77370.7003 1-4 NB = 25762.9794 1-4 EEL = 341002.3839 VDWAALS = 219393.8374 EELEC = -2804107.2444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 68254.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1527025.4800 EKtot = 533360.9680 EPtot = -2060386.4480 BOND = 21963.9134 ANGLE = 58713.0698 DIHED = 77477.0974 1-4 NB = 25785.7450 1-4 EEL = 341351.3566 VDWAALS = 217233.7724 EELEC = -2802911.4026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 68255.000 TEMP(K) = 349.07 PRESS = 0.0 Etot = -1527023.3837 EKtot = 533987.8700 EPtot = -2061011.2537 BOND = 22140.6261 ANGLE = 58587.8616 DIHED = 77517.7849 1-4 NB = 25603.0830 1-4 EEL = 341121.2808 VDWAALS = 215649.6244 EELEC = -2801631.5145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 68256.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527026.3292 EKtot = 532334.9380 EPtot = -2059361.2672 BOND = 22090.4397 ANGLE = 58390.4028 DIHED = 77403.8691 1-4 NB = 25655.2948 1-4 EEL = 341407.8702 VDWAALS = 218378.2162 EELEC = -2802687.3598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 68257.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527021.7897 EKtot = 533178.6499 EPtot = -2060200.4396 BOND = 22028.8090 ANGLE = 58454.5134 DIHED = 77813.2254 1-4 NB = 25647.7727 1-4 EEL = 341208.9297 VDWAALS = 217110.6423 EELEC = -2802464.3320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 68258.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527028.5443 EKtot = 533084.9556 EPtot = -2060113.4999 BOND = 21815.2995 ANGLE = 58660.2942 DIHED = 77484.2468 1-4 NB = 25718.7695 1-4 EEL = 341101.9553 VDWAALS = 216725.8302 EELEC = -2801619.8954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 68259.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1527021.1466 EKtot = 532267.9255 EPtot = -2059289.0721 BOND = 22152.1657 ANGLE = 58595.3192 DIHED = 77601.2370 1-4 NB = 25704.1011 1-4 EEL = 341292.1532 VDWAALS = 217408.6809 EELEC = -2802042.7293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 68260.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527022.1663 EKtot = 532655.7965 EPtot = -2059677.9629 BOND = 22299.1884 ANGLE = 58539.9813 DIHED = 77502.7965 1-4 NB = 25627.7071 1-4 EEL = 341182.5515 VDWAALS = 216504.3998 EELEC = -2801334.5875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 68261.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527021.6117 EKtot = 532372.4148 EPtot = -2059394.0265 BOND = 21908.8827 ANGLE = 58759.9251 DIHED = 77529.8577 1-4 NB = 25703.3670 1-4 EEL = 341159.0622 VDWAALS = 216404.3732 EELEC = -2800859.4944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 68262.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527025.6446 EKtot = 533140.7656 EPtot = -2060166.4103 BOND = 22047.8771 ANGLE = 58528.9354 DIHED = 77364.4873 1-4 NB = 25594.4225 1-4 EEL = 341088.8299 VDWAALS = 216991.2752 EELEC = -2801782.2377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 68263.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527025.1804 EKtot = 533010.6290 EPtot = -2060035.8094 BOND = 22113.7355 ANGLE = 58528.7863 DIHED = 77482.5417 1-4 NB = 25571.2820 1-4 EEL = 341116.1644 VDWAALS = 217205.0101 EELEC = -2802053.3294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 68264.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1527033.1103 EKtot = 533386.6286 EPtot = -2060419.7389 BOND = 21876.3934 ANGLE = 58540.2376 DIHED = 77244.7105 1-4 NB = 25706.3188 1-4 EEL = 341196.0428 VDWAALS = 215834.3328 EELEC = -2800817.7749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 68265.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1527022.7618 EKtot = 532233.7574 EPtot = -2059256.5192 BOND = 22096.7485 ANGLE = 58824.1724 DIHED = 77318.6728 1-4 NB = 25637.1505 1-4 EEL = 341083.8467 VDWAALS = 216633.0260 EELEC = -2800850.1362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 68266.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527025.0156 EKtot = 532779.5038 EPtot = -2059804.5194 BOND = 22029.9699 ANGLE = 58393.5245 DIHED = 77497.2236 1-4 NB = 25595.5162 1-4 EEL = 341094.0166 VDWAALS = 218230.4524 EELEC = -2802645.2225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 68267.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1527028.3765 EKtot = 532232.2391 EPtot = -2059260.6156 BOND = 22323.1953 ANGLE = 58127.7575 DIHED = 77501.7654 1-4 NB = 25731.0425 1-4 EEL = 341125.4551 VDWAALS = 217950.6691 EELEC = -2802020.5005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 68268.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1527022.4429 EKtot = 533215.9597 EPtot = -2060238.4026 BOND = 21808.9629 ANGLE = 58594.4381 DIHED = 77332.6396 1-4 NB = 25672.2628 1-4 EEL = 341307.8132 VDWAALS = 217118.6947 EELEC = -2802073.2138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 68269.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527023.3105 EKtot = 533125.4581 EPtot = -2060148.7686 BOND = 22158.1162 ANGLE = 58343.4682 DIHED = 77580.8784 1-4 NB = 25725.5184 1-4 EEL = 341114.9010 VDWAALS = 217693.0271 EELEC = -2802764.6779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 68270.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1527023.3011 EKtot = 533320.1610 EPtot = -2060343.4621 BOND = 21910.2186 ANGLE = 58425.6400 DIHED = 77418.1549 1-4 NB = 25544.5970 1-4 EEL = 341384.9819 VDWAALS = 215876.5086 EELEC = -2800903.5631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 68271.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527019.5243 EKtot = 532325.4522 EPtot = -2059344.9765 BOND = 21990.0800 ANGLE = 58557.2807 DIHED = 77340.9089 1-4 NB = 25643.2879 1-4 EEL = 341217.6997 VDWAALS = 217436.4078 EELEC = -2801530.6415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 68272.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1527023.5047 EKtot = 533226.0322 EPtot = -2060249.5370 BOND = 21911.1571 ANGLE = 58700.0320 DIHED = 77503.3948 1-4 NB = 25655.0695 1-4 EEL = 341070.1877 VDWAALS = 217871.8782 EELEC = -2802961.2564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 68273.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527015.1809 EKtot = 532915.8063 EPtot = -2059930.9872 BOND = 22099.0392 ANGLE = 58436.7962 DIHED = 77337.3114 1-4 NB = 25690.1597 1-4 EEL = 341353.8584 VDWAALS = 216884.8796 EELEC = -2801733.0318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 68274.000 TEMP(K) = 347.62 PRESS = 0.0 Etot = -1527020.1284 EKtot = 531764.5206 EPtot = -2058784.6490 BOND = 22032.2906 ANGLE = 58323.1480 DIHED = 77395.1525 1-4 NB = 25706.8455 1-4 EEL = 341056.7375 VDWAALS = 217655.4003 EELEC = -2800954.2234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 68275.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527017.1810 EKtot = 532743.8718 EPtot = -2059761.0528 BOND = 22029.3820 ANGLE = 58380.4109 DIHED = 77341.3868 1-4 NB = 25707.3669 1-4 EEL = 341138.8238 VDWAALS = 217583.7452 EELEC = -2801942.1683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 68276.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527022.3394 EKtot = 532556.1532 EPtot = -2059578.4926 BOND = 21903.1264 ANGLE = 58496.2736 DIHED = 77458.6212 1-4 NB = 25611.5198 1-4 EEL = 341135.8498 VDWAALS = 216632.7749 EELEC = -2800816.6583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 68277.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527016.9594 EKtot = 532785.0401 EPtot = -2059801.9995 BOND = 21855.9023 ANGLE = 58613.2420 DIHED = 77497.4009 1-4 NB = 25732.8619 1-4 EEL = 341334.9758 VDWAALS = 217720.5508 EELEC = -2802556.9334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 68278.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527021.2907 EKtot = 533148.6331 EPtot = -2060169.9238 BOND = 21925.1987 ANGLE = 58226.8878 DIHED = 77452.7315 1-4 NB = 25716.0820 1-4 EEL = 341366.1847 VDWAALS = 216892.8069 EELEC = -2801749.8155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 68279.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527023.3489 EKtot = 533176.7188 EPtot = -2060200.0677 BOND = 21936.0489 ANGLE = 58403.0529 DIHED = 77410.6824 1-4 NB = 25724.6573 1-4 EEL = 341307.8473 VDWAALS = 217235.2437 EELEC = -2802217.6002 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) = 68280.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527019.5573 EKtot = 532811.4854 EPtot = -2059831.0427 BOND = 21949.5284 ANGLE = 58574.2984 DIHED = 77488.0069 1-4 NB = 25777.0173 1-4 EEL = 340922.9659 VDWAALS = 217054.8766 EELEC = -2801597.7362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 68281.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1527026.9152 EKtot = 533621.2573 EPtot = -2060648.1725 BOND = 22072.7588 ANGLE = 58293.0070 DIHED = 77196.6243 1-4 NB = 25669.7291 1-4 EEL = 341065.4682 VDWAALS = 218025.4678 EELEC = -2802971.2276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 68282.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527025.8451 EKtot = 532329.3513 EPtot = -2059355.1964 BOND = 21906.6247 ANGLE = 58543.7686 DIHED = 77310.6264 1-4 NB = 25704.9211 1-4 EEL = 341380.4789 VDWAALS = 216907.0825 EELEC = -2801108.6987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 68283.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527021.8505 EKtot = 532451.4791 EPtot = -2059473.3296 BOND = 22109.9161 ANGLE = 58319.1977 DIHED = 77450.6354 1-4 NB = 25566.7156 1-4 EEL = 341289.9621 VDWAALS = 217315.1256 EELEC = -2801524.8821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 68284.000 TEMP(K) = 347.77 PRESS = 0.0 Etot = -1527017.1579 EKtot = 532001.0171 EPtot = -2059018.1750 BOND = 22084.6877 ANGLE = 58480.4356 DIHED = 77441.2798 1-4 NB = 25654.2607 1-4 EEL = 341156.1088 VDWAALS = 216612.1218 EELEC = -2800447.0694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 68285.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1527021.7130 EKtot = 533404.0979 EPtot = -2060425.8109 BOND = 22068.4928 ANGLE = 58289.8599 DIHED = 77289.7356 1-4 NB = 25697.3571 1-4 EEL = 341059.2411 VDWAALS = 218090.5747 EELEC = -2802921.0721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 68286.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527022.1096 EKtot = 533188.5601 EPtot = -2060210.6697 BOND = 22062.1460 ANGLE = 58323.9448 DIHED = 77466.5724 1-4 NB = 25582.1029 1-4 EEL = 341080.2813 VDWAALS = 217234.0744 EELEC = -2801959.7914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 68287.000 TEMP(K) = 347.80 PRESS = 0.0 Etot = -1527020.8047 EKtot = 532046.8954 EPtot = -2059067.7001 BOND = 21750.1551 ANGLE = 58509.2027 DIHED = 77418.4274 1-4 NB = 25718.5240 1-4 EEL = 341472.6913 VDWAALS = 216022.2219 EELEC = -2799958.9223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 68288.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527022.5094 EKtot = 532758.0760 EPtot = -2059780.5854 BOND = 22039.9067 ANGLE = 58329.4347 DIHED = 77392.9597 1-4 NB = 25602.8616 1-4 EEL = 341141.8832 VDWAALS = 216132.1909 EELEC = -2800419.8221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 68289.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527021.9879 EKtot = 533033.2506 EPtot = -2060055.2385 BOND = 21990.3354 ANGLE = 58186.9757 DIHED = 77418.4284 1-4 NB = 25678.3373 1-4 EEL = 341241.3628 VDWAALS = 217115.4581 EELEC = -2801686.1362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 68290.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527021.6527 EKtot = 532971.0121 EPtot = -2059992.6648 BOND = 21733.1576 ANGLE = 58389.5692 DIHED = 77575.7446 1-4 NB = 25687.8411 1-4 EEL = 341252.7470 VDWAALS = 216873.0012 EELEC = -2801504.7256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 68291.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1527021.9118 EKtot = 533806.2443 EPtot = -2060828.1561 BOND = 21905.3092 ANGLE = 58217.6382 DIHED = 77434.6251 1-4 NB = 25681.7605 1-4 EEL = 341456.5733 VDWAALS = 217263.8443 EELEC = -2802787.9066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 68292.000 TEMP(K) = 347.56 PRESS = 0.0 Etot = -1527017.1363 EKtot = 531678.1649 EPtot = -2058695.3012 BOND = 21922.9797 ANGLE = 58403.9480 DIHED = 77506.5807 1-4 NB = 25692.2782 1-4 EEL = 341263.1492 VDWAALS = 217431.9883 EELEC = -2800916.2254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 68293.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527020.8852 EKtot = 533187.2172 EPtot = -2060208.1023 BOND = 21980.2599 ANGLE = 58469.4588 DIHED = 77479.0649 1-4 NB = 25682.4597 1-4 EEL = 340948.5542 VDWAALS = 216798.2519 EELEC = -2801566.1517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 68294.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527020.6834 EKtot = 532327.5334 EPtot = -2059348.2167 BOND = 22268.6551 ANGLE = 58234.3954 DIHED = 77407.8151 1-4 NB = 25662.5117 1-4 EEL = 341155.5633 VDWAALS = 217792.9101 EELEC = -2801870.0674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 68295.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527026.0308 EKtot = 532600.1519 EPtot = -2059626.1827 BOND = 21970.8852 ANGLE = 58194.8126 DIHED = 77479.0125 1-4 NB = 25801.8513 1-4 EEL = 341627.4883 VDWAALS = 217563.3514 EELEC = -2802263.5839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 68296.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527022.6039 EKtot = 532358.0894 EPtot = -2059380.6933 BOND = 21780.5959 ANGLE = 58429.4343 DIHED = 77503.4248 1-4 NB = 25804.0484 1-4 EEL = 341506.9637 VDWAALS = 217323.3575 EELEC = -2801728.5180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 68297.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527023.9178 EKtot = 533054.7665 EPtot = -2060078.6842 BOND = 22291.7709 ANGLE = 58470.0028 DIHED = 77314.1083 1-4 NB = 25633.0466 1-4 EEL = 341179.0230 VDWAALS = 216811.9773 EELEC = -2801778.6131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 68298.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527025.5242 EKtot = 532872.2382 EPtot = -2059897.7624 BOND = 21986.3222 ANGLE = 58502.2623 DIHED = 77400.3344 1-4 NB = 25736.4016 1-4 EEL = 341419.2224 VDWAALS = 217440.4619 EELEC = -2802382.7674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 68299.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1527026.1455 EKtot = 533567.4710 EPtot = -2060593.6165 BOND = 21985.0779 ANGLE = 58483.5844 DIHED = 77321.2456 1-4 NB = 25651.2650 1-4 EEL = 341174.3764 VDWAALS = 217319.8079 EELEC = -2802528.9736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 68300.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527028.2727 EKtot = 532931.5273 EPtot = -2059959.8000 BOND = 21857.5894 ANGLE = 58473.7687 DIHED = 77304.0593 1-4 NB = 25676.9395 1-4 EEL = 341320.1226 VDWAALS = 217223.0958 EELEC = -2801815.3753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 68301.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527021.8124 EKtot = 532649.9888 EPtot = -2059671.8012 BOND = 21808.4368 ANGLE = 58517.4173 DIHED = 77433.3821 1-4 NB = 25793.2539 1-4 EEL = 341421.8161 VDWAALS = 215660.0758 EELEC = -2800306.1832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 68302.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1527016.0192 EKtot = 532624.3014 EPtot = -2059640.3205 BOND = 21960.5615 ANGLE = 58312.0139 DIHED = 77524.3758 1-4 NB = 25704.8268 1-4 EEL = 341290.7604 VDWAALS = 217220.5338 EELEC = -2801653.3927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 68303.000 TEMP(K) = 347.50 PRESS = 0.0 Etot = -1527013.8603 EKtot = 531587.8032 EPtot = -2058601.6635 BOND = 22106.3517 ANGLE = 58543.5695 DIHED = 77543.9486 1-4 NB = 25607.6679 1-4 EEL = 341160.5092 VDWAALS = 217407.4764 EELEC = -2800971.1866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 68304.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1527013.9886 EKtot = 532393.5629 EPtot = -2059407.5515 BOND = 22134.3841 ANGLE = 58358.7719 DIHED = 77410.7510 1-4 NB = 25544.6456 1-4 EEL = 341228.0649 VDWAALS = 216838.3677 EELEC = -2800922.5366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 68305.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527021.0794 EKtot = 532639.5772 EPtot = -2059660.6566 BOND = 22126.7466 ANGLE = 57985.6902 DIHED = 77423.9288 1-4 NB = 25656.1005 1-4 EEL = 341241.0779 VDWAALS = 217869.0993 EELEC = -2801963.2999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 68306.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527027.6677 EKtot = 532791.6794 EPtot = -2059819.3471 BOND = 21903.1212 ANGLE = 58285.0819 DIHED = 77544.9896 1-4 NB = 25677.1400 1-4 EEL = 341359.4040 VDWAALS = 217882.5719 EELEC = -2802471.6556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 68307.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1527018.6296 EKtot = 533557.6324 EPtot = -2060576.2620 BOND = 22029.1857 ANGLE = 58446.9414 DIHED = 77511.1000 1-4 NB = 25649.8661 1-4 EEL = 341333.6954 VDWAALS = 217186.2930 EELEC = -2802733.3438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 68308.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527017.0703 EKtot = 532515.7504 EPtot = -2059532.8207 BOND = 21895.4722 ANGLE = 58501.2057 DIHED = 77713.4860 1-4 NB = 25695.5618 1-4 EEL = 341361.7772 VDWAALS = 215644.3795 EELEC = -2800344.7031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 68309.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527023.9557 EKtot = 533008.0887 EPtot = -2060032.0444 BOND = 22080.9711 ANGLE = 58570.7683 DIHED = 77455.8820 1-4 NB = 25560.1394 1-4 EEL = 341133.9315 VDWAALS = 217266.5091 EELEC = -2802100.2457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 68310.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527024.2760 EKtot = 532331.6188 EPtot = -2059355.8948 BOND = 22063.3219 ANGLE = 58358.1390 DIHED = 77499.1451 1-4 NB = 25658.4880 1-4 EEL = 341410.2682 VDWAALS = 215392.2434 EELEC = -2799737.5003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 68311.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527024.1513 EKtot = 532647.6849 EPtot = -2059671.8362 BOND = 22002.6068 ANGLE = 58578.0234 DIHED = 77382.2623 1-4 NB = 25722.7144 1-4 EEL = 341385.4108 VDWAALS = 216584.2065 EELEC = -2801327.0604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 68312.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1527027.0081 EKtot = 533323.5488 EPtot = -2060350.5568 BOND = 22103.3259 ANGLE = 58447.6086 DIHED = 77448.8118 1-4 NB = 25651.3791 1-4 EEL = 341278.7850 VDWAALS = 216466.9882 EELEC = -2801747.4554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 68313.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527016.2703 EKtot = 532961.5169 EPtot = -2059977.7873 BOND = 22159.3821 ANGLE = 58422.2588 DIHED = 77511.3143 1-4 NB = 25631.7344 1-4 EEL = 341294.5505 VDWAALS = 217104.1310 EELEC = -2802101.1582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 68314.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527017.4534 EKtot = 532926.3989 EPtot = -2059943.8523 BOND = 22060.6181 ANGLE = 58153.2747 DIHED = 77555.5099 1-4 NB = 25677.4439 1-4 EEL = 341315.8420 VDWAALS = 217356.6705 EELEC = -2802063.2113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 68315.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527017.7185 EKtot = 532400.2546 EPtot = -2059417.9731 BOND = 22267.0043 ANGLE = 58225.9660 DIHED = 77650.8324 1-4 NB = 25596.1479 1-4 EEL = 341289.6825 VDWAALS = 216153.7409 EELEC = -2800601.3469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 68316.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527018.6850 EKtot = 532565.0719 EPtot = -2059583.7569 BOND = 21956.7185 ANGLE = 58471.2092 DIHED = 77515.6591 1-4 NB = 25583.3546 1-4 EEL = 341364.9880 VDWAALS = 217566.2313 EELEC = -2802041.9177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 68317.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1527021.4355 EKtot = 533620.2712 EPtot = -2060641.7067 BOND = 22077.2971 ANGLE = 58240.2646 DIHED = 77531.5965 1-4 NB = 25651.2836 1-4 EEL = 341308.0618 VDWAALS = 217126.0837 EELEC = -2802576.2941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 68318.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527015.7762 EKtot = 532657.5204 EPtot = -2059673.2966 BOND = 21942.1482 ANGLE = 58477.4282 DIHED = 77669.3319 1-4 NB = 25692.5661 1-4 EEL = 341523.8720 VDWAALS = 217019.7427 EELEC = -2801998.3857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 68319.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527022.6663 EKtot = 532945.2021 EPtot = -2059967.8684 BOND = 21902.6590 ANGLE = 58267.6809 DIHED = 77512.8093 1-4 NB = 25805.3286 1-4 EEL = 341544.1504 VDWAALS = 217122.6454 EELEC = -2802123.1420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 68320.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1527020.7275 EKtot = 533456.3057 EPtot = -2060477.0332 BOND = 21969.0139 ANGLE = 58313.8806 DIHED = 77388.4027 1-4 NB = 25844.5227 1-4 EEL = 341293.4883 VDWAALS = 217308.9273 EELEC = -2802595.2687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 68321.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1527023.8487 EKtot = 533383.2749 EPtot = -2060407.1236 BOND = 22059.7914 ANGLE = 58337.7730 DIHED = 77472.7905 1-4 NB = 25754.6490 1-4 EEL = 341443.5851 VDWAALS = 218007.8186 EELEC = -2803483.5312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 68322.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527023.8668 EKtot = 532608.1299 EPtot = -2059631.9967 BOND = 21922.4626 ANGLE = 58482.1674 DIHED = 77414.8373 1-4 NB = 25732.9753 1-4 EEL = 341388.5508 VDWAALS = 218619.9279 EELEC = -2803192.9180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 68323.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527024.3877 EKtot = 532843.9228 EPtot = -2059868.3105 BOND = 21810.3133 ANGLE = 58426.5270 DIHED = 77574.1501 1-4 NB = 25718.3005 1-4 EEL = 341254.2541 VDWAALS = 217673.2353 EELEC = -2802325.0909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 68324.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1527018.2921 EKtot = 532222.2952 EPtot = -2059240.5873 BOND = 22048.3672 ANGLE = 58320.2670 DIHED = 77533.0552 1-4 NB = 25582.4917 1-4 EEL = 341182.2695 VDWAALS = 215843.0699 EELEC = -2799750.1078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 68325.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1527025.6696 EKtot = 533482.4426 EPtot = -2060508.1121 BOND = 21886.7153 ANGLE = 58408.7518 DIHED = 77431.7717 1-4 NB = 25645.7286 1-4 EEL = 341398.5460 VDWAALS = 216456.1482 EELEC = -2801735.7737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 68326.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527020.6528 EKtot = 532988.2599 EPtot = -2060008.9127 BOND = 21960.4660 ANGLE = 58222.0604 DIHED = 77672.8564 1-4 NB = 25688.3157 1-4 EEL = 341493.4091 VDWAALS = 217656.0349 EELEC = -2802702.0552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 68327.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527022.9387 EKtot = 533154.0396 EPtot = -2060176.9784 BOND = 22159.0744 ANGLE = 58312.3690 DIHED = 77432.9214 1-4 NB = 25661.9767 1-4 EEL = 341354.1302 VDWAALS = 215716.8621 EELEC = -2800814.3122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 68328.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527017.4688 EKtot = 532635.5365 EPtot = -2059653.0053 BOND = 21957.1102 ANGLE = 58534.0780 DIHED = 77393.8507 1-4 NB = 25608.6726 1-4 EEL = 341290.4837 VDWAALS = 217270.8332 EELEC = -2801708.0338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 68329.000 TEMP(K) = 349.54 PRESS = 0.0 Etot = -1527017.0223 EKtot = 534695.1959 EPtot = -2061712.2182 BOND = 22146.5036 ANGLE = 58236.6828 DIHED = 77509.4258 1-4 NB = 25704.5608 1-4 EEL = 341221.2590 VDWAALS = 219296.8480 EELEC = -2805827.4981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 68330.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527015.8329 EKtot = 533038.7712 EPtot = -2060054.6041 BOND = 22066.5371 ANGLE = 58243.0240 DIHED = 77464.4005 1-4 NB = 25671.8589 1-4 EEL = 341279.4121 VDWAALS = 218196.5461 EELEC = -2802976.3827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 68331.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1527021.3494 EKtot = 532286.2789 EPtot = -2059307.6283 BOND = 22049.8961 ANGLE = 58695.3250 DIHED = 77449.3891 1-4 NB = 25676.2295 1-4 EEL = 341422.3370 VDWAALS = 218948.3166 EELEC = -2803549.1217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 68332.000 TEMP(K) = 347.73 PRESS = 0.0 Etot = -1527024.2225 EKtot = 531937.1308 EPtot = -2058961.3533 BOND = 22168.0619 ANGLE = 58183.4414 DIHED = 77606.6260 1-4 NB = 25726.8846 1-4 EEL = 341393.9572 VDWAALS = 217043.5543 EELEC = -2801083.8787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 68333.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1527021.4135 EKtot = 532136.5480 EPtot = -2059157.9615 BOND = 22232.1606 ANGLE = 58772.6971 DIHED = 77594.1397 1-4 NB = 25550.4854 1-4 EEL = 341042.1968 VDWAALS = 217584.5973 EELEC = -2801934.2384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 68334.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527027.6767 EKtot = 533176.2689 EPtot = -2060203.9455 BOND = 22154.3402 ANGLE = 58543.6272 DIHED = 77488.0808 1-4 NB = 25675.9563 1-4 EEL = 341201.5791 VDWAALS = 216929.3012 EELEC = -2802196.8304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 68335.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527025.9132 EKtot = 532983.1442 EPtot = -2060009.0574 BOND = 22128.4619 ANGLE = 58531.9003 DIHED = 77453.1518 1-4 NB = 25597.9011 1-4 EEL = 341261.2631 VDWAALS = 216678.6942 EELEC = -2801660.4297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 68336.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527026.0315 EKtot = 532664.6403 EPtot = -2059690.6717 BOND = 22120.0388 ANGLE = 58394.9099 DIHED = 77453.2190 1-4 NB = 25590.2719 1-4 EEL = 341114.4532 VDWAALS = 218188.8337 EELEC = -2802552.3983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 68337.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527021.5827 EKtot = 532372.8635 EPtot = -2059394.4462 BOND = 22036.3522 ANGLE = 58701.8493 DIHED = 77516.5968 1-4 NB = 25686.4593 1-4 EEL = 341089.1465 VDWAALS = 217514.6725 EELEC = -2801939.5228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 68338.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1527018.0421 EKtot = 532296.3447 EPtot = -2059314.3868 BOND = 21938.8174 ANGLE = 58650.0383 DIHED = 77621.3588 1-4 NB = 25576.1021 1-4 EEL = 341406.9276 VDWAALS = 216966.2488 EELEC = -2801473.8797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 68339.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527016.9153 EKtot = 532668.8774 EPtot = -2059685.7927 BOND = 22332.5552 ANGLE = 58611.4142 DIHED = 77435.9584 1-4 NB = 25545.2280 1-4 EEL = 341424.9057 VDWAALS = 217628.4789 EELEC = -2802664.3331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 68340.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527012.4563 EKtot = 532383.8034 EPtot = -2059396.2597 BOND = 22080.8915 ANGLE = 58653.2453 DIHED = 77587.5023 1-4 NB = 25619.0605 1-4 EEL = 341509.3014 VDWAALS = 216823.5618 EELEC = -2801669.8224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 68341.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1527020.2544 EKtot = 533219.9781 EPtot = -2060240.2325 BOND = 22138.2268 ANGLE = 57987.2731 DIHED = 77338.8620 1-4 NB = 25737.5800 1-4 EEL = 341466.1936 VDWAALS = 218335.4984 EELEC = -2803243.8665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 68342.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527019.8689 EKtot = 533016.2512 EPtot = -2060036.1201 BOND = 22102.7698 ANGLE = 58546.6957 DIHED = 77310.4592 1-4 NB = 25609.3870 1-4 EEL = 341213.0405 VDWAALS = 217556.5665 EELEC = -2802375.0388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 68343.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1527023.6623 EKtot = 533404.4888 EPtot = -2060428.1511 BOND = 21952.7212 ANGLE = 58281.8080 DIHED = 77310.0666 1-4 NB = 25814.1181 1-4 EEL = 341251.9643 VDWAALS = 216906.8456 EELEC = -2801945.6749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 68344.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1527020.8689 EKtot = 533431.4315 EPtot = -2060452.3005 BOND = 22074.3154 ANGLE = 58468.9842 DIHED = 77422.3381 1-4 NB = 25575.9171 1-4 EEL = 341260.4219 VDWAALS = 217663.3576 EELEC = -2802917.6348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 68345.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527021.0548 EKtot = 533020.5000 EPtot = -2060041.5548 BOND = 21957.3618 ANGLE = 58697.3194 DIHED = 77318.6077 1-4 NB = 25827.1312 1-4 EEL = 341636.3616 VDWAALS = 216901.3723 EELEC = -2802379.7088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 68346.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527026.8364 EKtot = 533073.2825 EPtot = -2060100.1189 BOND = 21820.6078 ANGLE = 58722.8002 DIHED = 77241.1631 1-4 NB = 25667.6352 1-4 EEL = 341082.4832 VDWAALS = 218301.5511 EELEC = -2802936.3594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 68347.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527024.2012 EKtot = 533150.7373 EPtot = -2060174.9385 BOND = 22146.5851 ANGLE = 58369.5950 DIHED = 77417.1752 1-4 NB = 25741.4309 1-4 EEL = 341510.1964 VDWAALS = 217693.7716 EELEC = -2803053.6927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 68348.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527027.1555 EKtot = 533305.9664 EPtot = -2060333.1219 BOND = 22037.3177 ANGLE = 57974.3669 DIHED = 77508.3217 1-4 NB = 25589.8539 1-4 EEL = 341021.0407 VDWAALS = 216687.1801 EELEC = -2801151.2029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 68349.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1527018.4323 EKtot = 533438.0482 EPtot = -2060456.4806 BOND = 22215.2837 ANGLE = 58208.3756 DIHED = 77358.7258 1-4 NB = 25624.1601 1-4 EEL = 341316.1791 VDWAALS = 217480.5553 EELEC = -2802659.7601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 68350.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527017.0528 EKtot = 532545.7466 EPtot = -2059562.7993 BOND = 21926.3613 ANGLE = 58739.2999 DIHED = 77569.2170 1-4 NB = 25702.9425 1-4 EEL = 341337.2832 VDWAALS = 217134.9991 EELEC = -2801972.9023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 68351.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1527017.1315 EKtot = 533597.7155 EPtot = -2060614.8470 BOND = 21959.6898 ANGLE = 58228.2487 DIHED = 77361.9616 1-4 NB = 25706.3736 1-4 EEL = 341361.3737 VDWAALS = 216525.8288 EELEC = -2801758.3232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 68352.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527012.1103 EKtot = 532358.2228 EPtot = -2059370.3330 BOND = 21949.7696 ANGLE = 58631.5225 DIHED = 77540.2877 1-4 NB = 25669.4183 1-4 EEL = 341017.5821 VDWAALS = 217702.6965 EELEC = -2801881.6097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 68353.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527019.9625 EKtot = 533056.7470 EPtot = -2060076.7096 BOND = 22055.9093 ANGLE = 58562.0033 DIHED = 77482.5963 1-4 NB = 25710.7640 1-4 EEL = 341387.1811 VDWAALS = 216498.1421 EELEC = -2801773.3057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 68354.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1527022.3661 EKtot = 532225.5718 EPtot = -2059247.9379 BOND = 22229.3524 ANGLE = 58394.0110 DIHED = 77320.8361 1-4 NB = 25750.5411 1-4 EEL = 341374.6405 VDWAALS = 217377.8057 EELEC = -2801695.1247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 68355.000 TEMP(K) = 349.06 PRESS = 0.0 Etot = -1527014.8506 EKtot = 533971.6137 EPtot = -2060986.4643 BOND = 22082.5269 ANGLE = 58615.9105 DIHED = 77249.0676 1-4 NB = 25655.5319 1-4 EEL = 341290.7753 VDWAALS = 216032.6141 EELEC = -2801912.8906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 68356.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1527017.3433 EKtot = 533234.1575 EPtot = -2060251.5008 BOND = 22129.4496 ANGLE = 58614.4308 DIHED = 77364.5924 1-4 NB = 25640.7550 1-4 EEL = 341204.3380 VDWAALS = 217560.1042 EELEC = -2802765.1707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 68357.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527025.0120 EKtot = 532658.6897 EPtot = -2059683.7017 BOND = 21949.6599 ANGLE = 58699.1250 DIHED = 77648.5433 1-4 NB = 25670.0246 1-4 EEL = 341438.4944 VDWAALS = 215851.5379 EELEC = -2800941.0868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 68358.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527020.7129 EKtot = 533091.4369 EPtot = -2060112.1498 BOND = 22092.8475 ANGLE = 58401.6653 DIHED = 77548.2977 1-4 NB = 25561.1997 1-4 EEL = 341139.0966 VDWAALS = 218377.0585 EELEC = -2803232.3151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 68359.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527025.3467 EKtot = 533169.8851 EPtot = -2060195.2318 BOND = 21987.8553 ANGLE = 58445.3314 DIHED = 77566.4612 1-4 NB = 25626.5191 1-4 EEL = 341355.8213 VDWAALS = 218179.6539 EELEC = -2803356.8740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 68360.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527022.1638 EKtot = 532739.1805 EPtot = -2059761.3443 BOND = 21862.9061 ANGLE = 58597.0722 DIHED = 77425.4884 1-4 NB = 25721.6901 1-4 EEL = 341080.0018 VDWAALS = 216608.8601 EELEC = -2801057.3630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 68361.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527019.0323 EKtot = 533138.4381 EPtot = -2060157.4704 BOND = 21979.5605 ANGLE = 58182.2777 DIHED = 77579.9529 1-4 NB = 25670.7929 1-4 EEL = 341420.3883 VDWAALS = 218451.1411 EELEC = -2803441.5838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 68362.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527022.7226 EKtot = 533019.4550 EPtot = -2060042.1777 BOND = 21889.2911 ANGLE = 58716.8715 DIHED = 77551.6014 1-4 NB = 25795.1468 1-4 EEL = 341603.1569 VDWAALS = 217635.9088 EELEC = -2803234.1541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 68363.000 TEMP(K) = 347.48 PRESS = 0.0 Etot = -1527019.1879 EKtot = 531542.7718 EPtot = -2058561.9597 BOND = 21945.1587 ANGLE = 58508.5205 DIHED = 77675.3551 1-4 NB = 25733.2216 1-4 EEL = 341278.0866 VDWAALS = 217345.1477 EELEC = -2801047.4500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 68364.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527015.1639 EKtot = 532701.9340 EPtot = -2059717.0979 BOND = 22068.0522 ANGLE = 58683.1783 DIHED = 77703.5341 1-4 NB = 25592.8957 1-4 EEL = 341197.8465 VDWAALS = 217607.8568 EELEC = -2802570.4615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 68365.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527016.2426 EKtot = 533058.3525 EPtot = -2060074.5951 BOND = 22196.8699 ANGLE = 58504.9492 DIHED = 77408.7128 1-4 NB = 25754.3341 1-4 EEL = 341317.3004 VDWAALS = 217227.2153 EELEC = -2802483.9769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 68366.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527011.1561 EKtot = 533260.2604 EPtot = -2060271.4165 BOND = 22160.4418 ANGLE = 58455.1695 DIHED = 77276.2703 1-4 NB = 25652.6374 1-4 EEL = 340881.8066 VDWAALS = 218461.6332 EELEC = -2803159.3754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 68367.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527021.6241 EKtot = 532820.5147 EPtot = -2059842.1388 BOND = 22063.7512 ANGLE = 58173.8489 DIHED = 77389.5732 1-4 NB = 25585.2895 1-4 EEL = 341352.0657 VDWAALS = 217103.3310 EELEC = -2801509.9982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 68368.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527017.8249 EKtot = 532836.0436 EPtot = -2059853.8686 BOND = 21874.5163 ANGLE = 58317.7901 DIHED = 77516.6834 1-4 NB = 25683.5008 1-4 EEL = 341050.5599 VDWAALS = 216938.0876 EELEC = -2801235.0068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 68369.000 TEMP(K) = 347.81 PRESS = 0.0 Etot = -1527021.5028 EKtot = 532050.2078 EPtot = -2059071.7106 BOND = 21742.2225 ANGLE = 58722.9280 DIHED = 77395.5642 1-4 NB = 25815.9044 1-4 EEL = 341127.7502 VDWAALS = 217241.6218 EELEC = -2801117.7016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 68370.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527021.8709 EKtot = 532948.6392 EPtot = -2059970.5101 BOND = 22087.5596 ANGLE = 58233.0257 DIHED = 77322.4963 1-4 NB = 25714.3346 1-4 EEL = 341307.3225 VDWAALS = 215929.9673 EELEC = -2800565.2162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 68371.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527022.6851 EKtot = 532721.7086 EPtot = -2059744.3937 BOND = 22036.4131 ANGLE = 58213.5139 DIHED = 77462.3539 1-4 NB = 25681.1141 1-4 EEL = 341573.3167 VDWAALS = 217086.1191 EELEC = -2801797.2245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 68372.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527021.0909 EKtot = 532672.7610 EPtot = -2059693.8519 BOND = 21894.3327 ANGLE = 58243.8090 DIHED = 77351.0779 1-4 NB = 25765.8162 1-4 EEL = 341382.8535 VDWAALS = 219006.0372 EELEC = -2803337.7784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 68373.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527023.5267 EKtot = 533151.7100 EPtot = -2060175.2367 BOND = 22013.4543 ANGLE = 58500.6326 DIHED = 77451.2067 1-4 NB = 25596.9105 1-4 EEL = 341049.0756 VDWAALS = 217586.7854 EELEC = -2802373.3019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 68374.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1527019.4097 EKtot = 532500.0137 EPtot = -2059519.4234 BOND = 22143.1844 ANGLE = 58312.1502 DIHED = 77209.3023 1-4 NB = 25768.9988 1-4 EEL = 341420.7976 VDWAALS = 217398.1264 EELEC = -2801771.9832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 68375.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527019.0782 EKtot = 533078.1992 EPtot = -2060097.2774 BOND = 22209.2601 ANGLE = 58524.7740 DIHED = 77308.9943 1-4 NB = 25745.8436 1-4 EEL = 341417.0331 VDWAALS = 216505.7693 EELEC = -2801808.9518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 68376.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527014.8320 EKtot = 532569.1918 EPtot = -2059584.0239 BOND = 21916.4754 ANGLE = 58867.3186 DIHED = 77431.2727 1-4 NB = 25696.5518 1-4 EEL = 341357.6864 VDWAALS = 217797.2724 EELEC = -2802650.6011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 68377.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527024.3009 EKtot = 533084.9724 EPtot = -2060109.2733 BOND = 22011.4770 ANGLE = 58311.4582 DIHED = 77504.4234 1-4 NB = 25737.5697 1-4 EEL = 341426.9128 VDWAALS = 216915.5139 EELEC = -2802016.6283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 68378.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1527016.7946 EKtot = 533241.0346 EPtot = -2060257.8292 BOND = 22203.7463 ANGLE = 58272.5430 DIHED = 77504.6661 1-4 NB = 25649.1434 1-4 EEL = 341349.6882 VDWAALS = 216766.4999 EELEC = -2802004.1160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 68379.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527018.2474 EKtot = 532705.7702 EPtot = -2059724.0176 BOND = 21847.4809 ANGLE = 58516.2072 DIHED = 77566.9324 1-4 NB = 25650.9176 1-4 EEL = 341505.9586 VDWAALS = 218610.0067 EELEC = -2803421.5211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 68380.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527021.9793 EKtot = 532848.9994 EPtot = -2059870.9787 BOND = 22052.0074 ANGLE = 58447.4638 DIHED = 77561.9193 1-4 NB = 25618.8158 1-4 EEL = 341133.1633 VDWAALS = 216078.5476 EELEC = -2800762.8958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 68381.000 TEMP(K) = 347.76 PRESS = 0.0 Etot = -1527018.4336 EKtot = 531974.1108 EPtot = -2058992.5444 BOND = 21972.5735 ANGLE = 58495.3872 DIHED = 77452.1337 1-4 NB = 25768.4682 1-4 EEL = 341455.5769 VDWAALS = 217916.4304 EELEC = -2802053.1143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 68382.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527022.6784 EKtot = 532528.1158 EPtot = -2059550.7942 BOND = 22030.0167 ANGLE = 58430.6800 DIHED = 77478.3998 1-4 NB = 25649.6342 1-4 EEL = 341355.2778 VDWAALS = 217638.7287 EELEC = -2802133.5312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 68383.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527027.0433 EKtot = 533073.2505 EPtot = -2060100.2938 BOND = 22111.8153 ANGLE = 58095.4881 DIHED = 77440.5350 1-4 NB = 25617.7018 1-4 EEL = 341601.6398 VDWAALS = 216093.5571 EELEC = -2801061.0310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 68384.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1527021.6710 EKtot = 532106.7633 EPtot = -2059128.4343 BOND = 21980.8480 ANGLE = 58571.9329 DIHED = 77688.3804 1-4 NB = 25713.4738 1-4 EEL = 341422.2233 VDWAALS = 216291.2979 EELEC = -2800796.5906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 68385.000 TEMP(K) = 347.71 PRESS = 0.0 Etot = -1527022.8441 EKtot = 531902.2389 EPtot = -2058925.0830 BOND = 22000.2426 ANGLE = 58547.6537 DIHED = 77541.3426 1-4 NB = 25609.7876 1-4 EEL = 341003.3476 VDWAALS = 216912.7193 EELEC = -2800540.1765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 68386.000 TEMP(K) = 347.58 PRESS = 0.0 Etot = -1527016.3081 EKtot = 531700.5955 EPtot = -2058716.9036 BOND = 21996.8965 ANGLE = 58532.9451 DIHED = 77487.5854 1-4 NB = 25773.3255 1-4 EEL = 341390.7605 VDWAALS = 217424.7522 EELEC = -2801323.1686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 68387.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527023.4744 EKtot = 532593.6518 EPtot = -2059617.1261 BOND = 22238.5751 ANGLE = 58292.1196 DIHED = 77471.7630 1-4 NB = 25665.0257 1-4 EEL = 341379.1553 VDWAALS = 217293.1162 EELEC = -2801956.8810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 68388.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527020.2528 EKtot = 532508.5107 EPtot = -2059528.7635 BOND = 21945.0719 ANGLE = 58398.2911 DIHED = 77542.5078 1-4 NB = 25663.2954 1-4 EEL = 341336.3945 VDWAALS = 216628.6894 EELEC = -2801043.0135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 68389.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527020.4868 EKtot = 532983.4796 EPtot = -2060003.9664 BOND = 21903.3567 ANGLE = 58265.1820 DIHED = 77417.2656 1-4 NB = 25648.1568 1-4 EEL = 341326.5293 VDWAALS = 217101.7425 EELEC = -2801666.1993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 68390.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1527018.3791 EKtot = 532616.1399 EPtot = -2059634.5190 BOND = 21982.3577 ANGLE = 58579.9088 DIHED = 77408.6262 1-4 NB = 25687.7012 1-4 EEL = 341377.7814 VDWAALS = 216935.3153 EELEC = -2801606.2095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 68391.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527022.9824 EKtot = 532836.0251 EPtot = -2059859.0075 BOND = 22055.9371 ANGLE = 58385.0925 DIHED = 77297.8270 1-4 NB = 25660.1911 1-4 EEL = 341044.6143 VDWAALS = 217506.8761 EELEC = -2801809.5457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 68392.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527018.7771 EKtot = 532861.2675 EPtot = -2059880.0445 BOND = 22175.8741 ANGLE = 58150.9448 DIHED = 77397.4050 1-4 NB = 25736.6370 1-4 EEL = 341151.3367 VDWAALS = 217875.5782 EELEC = -2802367.8203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 68393.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527022.6516 EKtot = 532529.1929 EPtot = -2059551.8445 BOND = 21876.9713 ANGLE = 58436.9645 DIHED = 77503.4160 1-4 NB = 25816.0894 1-4 EEL = 341062.5702 VDWAALS = 217692.7271 EELEC = -2801940.5831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 68394.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1527017.1097 EKtot = 533463.0656 EPtot = -2060480.1753 BOND = 22106.4759 ANGLE = 58405.4475 DIHED = 77322.3539 1-4 NB = 25692.6435 1-4 EEL = 341351.1285 VDWAALS = 216682.7078 EELEC = -2802040.9324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 68395.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1527026.4076 EKtot = 533604.7936 EPtot = -2060631.2012 BOND = 21994.6426 ANGLE = 58003.9243 DIHED = 77403.2252 1-4 NB = 25710.7864 1-4 EEL = 341138.7134 VDWAALS = 216255.3610 EELEC = -2801137.8540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 68396.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527019.6822 EKtot = 533136.1230 EPtot = -2060155.8052 BOND = 22104.3735 ANGLE = 58454.5794 DIHED = 77421.6824 1-4 NB = 25645.5658 1-4 EEL = 341048.8598 VDWAALS = 217502.8321 EELEC = -2802333.6980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 68397.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527016.0148 EKtot = 532400.1734 EPtot = -2059416.1882 BOND = 22299.9306 ANGLE = 58270.1951 DIHED = 77368.7005 1-4 NB = 25640.1435 1-4 EEL = 341086.9198 VDWAALS = 216885.9077 EELEC = -2800967.9854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 68398.000 TEMP(K) = 347.60 PRESS = 0.0 Etot = -1527014.4989 EKtot = 531739.8562 EPtot = -2058754.3551 BOND = 22129.5257 ANGLE = 58854.0575 DIHED = 77327.1398 1-4 NB = 25738.9284 1-4 EEL = 340879.0242 VDWAALS = 217639.1083 EELEC = -2801322.1389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 68399.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527013.6788 EKtot = 532711.5460 EPtot = -2059725.2248 BOND = 22318.0173 ANGLE = 58642.6607 DIHED = 77560.5419 1-4 NB = 25545.6803 1-4 EEL = 340736.4281 VDWAALS = 217530.1816 EELEC = -2802058.7346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 68400.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1527015.9787 EKtot = 532339.7062 EPtot = -2059355.6849 BOND = 22236.0852 ANGLE = 58457.1340 DIHED = 77585.5396 1-4 NB = 25594.1921 1-4 EEL = 340954.7961 VDWAALS = 217277.0762 EELEC = -2801460.5082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 68400.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527025.4991 EKtot = 532830.0013 EPtot = -2059855.5005 BOND = 22051.9796 ANGLE = 58471.2842 DIHED = 77453.8437 1-4 NB = 25664.5981 1-4 EEL = 341243.2145 VDWAALS = 217269.4446 EELEC = -2802009.8651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 68400.000 TEMP(K) = 0.32 PRESS = 0.0 Etot = 4.9858 EKtot = 491.4224 EPtot = 492.7661 BOND = 133.9951 ANGLE = 200.4812 DIHED = 106.6758 1-4 NB = 70.4453 1-4 EEL = 176.3918 VDWAALS = 734.3103 EELEC = 937.4334 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 5.6730 Ewald error estimate: 0.2007E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11858.49 25.78 | Nonbond 32024.08 69.61 | Bond 11.91 0.03 | Angle 97.19 0.21 | Dihedral 388.24 0.84 | Shake 841.72 1.83 | RunMD 783.25 1.70 | Other 0.59 0.00 | ------------------------------ | Total 46005.48 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4359.31 9.48 | Build List 1483.29 3.22 | --------------------------------- | Total 5842.59 12.70 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16451.12 35.76 | Exclude Masked 442.31 0.96 | Other 1465.14 3.18 | --------------------------------- | Total 18358.56 39.91 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 520.57 1.13 | Grid Charges 549.45 1.19 | Scalar Sum 1976.91 4.30 | Gradient Sum 823.00 1.79 | FFT 3717.54 8.08 | --------------------------------- | Total 7587.49 16.49 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 218.34 0.47 | Image Reassign 15.94 0.03 | FFT Reassign 0.77 0.00 | ------------------------------------ | Total 235.04 0.51 | Master Setup CPU time: 5.90 seconds | Master NonSetup CPU time: 47983.79 seconds | Master Total CPU time: 47989.69 seconds 13.33 hours | Master Setup wall time: 7 seconds | Master NonSetup wall time: 48065 seconds | Master Total wall time: 48072 seconds 13.35 hours