------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 12/14/2008 at 19:41:39 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp320_prod59.out | INPCRD: 116_1XCK_apo_temp320_prod58.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp320_prod59.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp320_prod59.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 = 80400.000 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) = 80401.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644416.3549 EKtot = 488609.3512 EPtot = -2133025.7061 BOND = 20424.4327 ANGLE = 54046.4976 DIHED = 76271.5600 1-4 NB = 25337.1481 1-4 EEL = 341350.8400 VDWAALS = 230106.4009 EELEC = -2880562.5855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 80402.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644416.0689 EKtot = 487731.9815 EPtot = -2132148.0504 BOND = 20461.7436 ANGLE = 54315.3261 DIHED = 76357.3287 1-4 NB = 25234.0444 1-4 EEL = 341295.8559 VDWAALS = 231016.7739 EELEC = -2880829.1229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 80403.000 TEMP(K) = 319.57 PRESS = 0.0 Etot = -1644416.7609 EKtot = 488853.3134 EPtot = -2133270.0743 BOND = 20438.8327 ANGLE = 54035.7072 DIHED = 76206.1883 1-4 NB = 25283.1578 1-4 EEL = 341449.7416 VDWAALS = 230772.7092 EELEC = -2881456.4112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 80404.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644413.0081 EKtot = 486998.7109 EPtot = -2131411.7190 BOND = 20438.9838 ANGLE = 54134.4759 DIHED = 76281.3729 1-4 NB = 25208.3943 1-4 EEL = 341228.9852 VDWAALS = 230740.5097 EELEC = -2879444.4409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 80405.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -1644415.5399 EKtot = 486943.1238 EPtot = -2131358.6637 BOND = 20625.2020 ANGLE = 54047.1281 DIHED = 76218.9041 1-4 NB = 25204.8042 1-4 EEL = 341596.9084 VDWAALS = 230123.5992 EELEC = -2879175.2097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 80406.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644418.0512 EKtot = 487766.8513 EPtot = -2132184.9025 BOND = 20520.1119 ANGLE = 53972.2194 DIHED = 76483.1534 1-4 NB = 25210.8978 1-4 EEL = 341411.6554 VDWAALS = 231072.0360 EELEC = -2880854.9766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 80407.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644416.0217 EKtot = 487097.0715 EPtot = -2131513.0933 BOND = 20543.4050 ANGLE = 54404.7946 DIHED = 76248.8353 1-4 NB = 25261.0340 1-4 EEL = 341332.3836 VDWAALS = 231506.6292 EELEC = -2880810.1748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 80408.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644417.4602 EKtot = 487895.5233 EPtot = -2132312.9835 BOND = 20428.7923 ANGLE = 54199.9199 DIHED = 76232.1334 1-4 NB = 25361.6571 1-4 EEL = 341257.3831 VDWAALS = 230921.7032 EELEC = -2880714.5725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 80409.000 TEMP(K) = 318.16 PRESS = 0.0 Etot = -1644415.3675 EKtot = 486692.4669 EPtot = -2131107.8344 BOND = 20424.4230 ANGLE = 54130.8335 DIHED = 76495.5683 1-4 NB = 25286.2094 1-4 EEL = 341495.8711 VDWAALS = 231035.1203 EELEC = -2879975.8600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 80410.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644416.5219 EKtot = 488447.8231 EPtot = -2132864.3449 BOND = 20390.9292 ANGLE = 54512.1138 DIHED = 76110.8582 1-4 NB = 25273.5271 1-4 EEL = 341219.5419 VDWAALS = 231118.5482 EELEC = -2881489.8633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 80411.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644417.7524 EKtot = 487550.4155 EPtot = -2131968.1679 BOND = 20467.7902 ANGLE = 54225.5942 DIHED = 76308.6627 1-4 NB = 25239.6424 1-4 EEL = 341456.2374 VDWAALS = 229902.6997 EELEC = -2879568.7944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 80412.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644415.3951 EKtot = 487613.6456 EPtot = -2132029.0407 BOND = 20410.2529 ANGLE = 54173.2847 DIHED = 76377.4229 1-4 NB = 25105.8252 1-4 EEL = 341250.5298 VDWAALS = 230236.9237 EELEC = -2879583.2799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 80413.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644423.3650 EKtot = 487924.2938 EPtot = -2132347.6588 BOND = 20381.4728 ANGLE = 53901.2746 DIHED = 76246.4839 1-4 NB = 25366.0168 1-4 EEL = 341749.6512 VDWAALS = 230979.1735 EELEC = -2880971.7317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 80414.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644417.5328 EKtot = 487971.8237 EPtot = -2132389.3565 BOND = 20437.3275 ANGLE = 54367.0302 DIHED = 76192.8592 1-4 NB = 25241.0880 1-4 EEL = 341445.4165 VDWAALS = 230792.8795 EELEC = -2880865.9573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 80415.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644425.6826 EKtot = 488609.7221 EPtot = -2133035.4048 BOND = 20317.7209 ANGLE = 54240.5092 DIHED = 76283.0974 1-4 NB = 25225.4493 1-4 EEL = 341216.1373 VDWAALS = 230537.4921 EELEC = -2880855.8109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 80416.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644417.3646 EKtot = 487939.7271 EPtot = -2132357.0917 BOND = 20757.6287 ANGLE = 54244.0323 DIHED = 76344.6502 1-4 NB = 25229.3885 1-4 EEL = 341146.2939 VDWAALS = 229548.8607 EELEC = -2879627.9459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 80417.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644418.4080 EKtot = 487336.6392 EPtot = -2131755.0471 BOND = 20470.0882 ANGLE = 54444.1294 DIHED = 76031.3735 1-4 NB = 25259.2743 1-4 EEL = 341676.6908 VDWAALS = 230572.4844 EELEC = -2880209.0877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 80418.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644412.8127 EKtot = 487514.9404 EPtot = -2131927.7531 BOND = 20646.7154 ANGLE = 54485.8613 DIHED = 76350.2008 1-4 NB = 25171.3660 1-4 EEL = 341376.8653 VDWAALS = 230409.6678 EELEC = -2880368.4296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 80419.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644418.2695 EKtot = 487842.2858 EPtot = -2132260.5552 BOND = 20348.2018 ANGLE = 54420.3694 DIHED = 76244.1369 1-4 NB = 25306.8607 1-4 EEL = 341314.4386 VDWAALS = 230898.9291 EELEC = -2880793.4917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 80420.000 TEMP(K) = 318.12 PRESS = 0.0 Etot = -1644412.8891 EKtot = 486642.5332 EPtot = -2131055.4223 BOND = 20508.1039 ANGLE = 54442.6823 DIHED = 76465.5925 1-4 NB = 25198.8782 1-4 EEL = 341641.0059 VDWAALS = 229805.8377 EELEC = -2879117.5228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 80421.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644414.2074 EKtot = 488027.3940 EPtot = -2132441.6015 BOND = 20287.3504 ANGLE = 54296.0669 DIHED = 76057.8120 1-4 NB = 25298.7948 1-4 EEL = 341696.1159 VDWAALS = 231469.6785 EELEC = -2881547.4201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 80422.000 TEMP(K) = 317.77 PRESS = 0.0 Etot = -1644406.7735 EKtot = 486107.0509 EPtot = -2130513.8245 BOND = 20690.1496 ANGLE = 54588.2423 DIHED = 76171.0805 1-4 NB = 25359.3479 1-4 EEL = 341331.2201 VDWAALS = 230812.3651 EELEC = -2879466.2301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 80423.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644415.0262 EKtot = 487774.7855 EPtot = -2132189.8117 BOND = 20693.9168 ANGLE = 54095.5496 DIHED = 76249.3171 1-4 NB = 25250.2475 1-4 EEL = 341371.1707 VDWAALS = 231125.1462 EELEC = -2880975.1596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 80424.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644417.8734 EKtot = 487739.6068 EPtot = -2132157.4802 BOND = 20473.5370 ANGLE = 54199.2847 DIHED = 76082.6371 1-4 NB = 25289.0887 1-4 EEL = 341405.5992 VDWAALS = 230362.9357 EELEC = -2879970.5626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 80425.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644412.5717 EKtot = 487144.6470 EPtot = -2131557.2187 BOND = 20630.3099 ANGLE = 54191.6564 DIHED = 76179.5444 1-4 NB = 25229.3881 1-4 EEL = 341177.7038 VDWAALS = 230274.9623 EELEC = -2879240.7836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 80426.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644419.5530 EKtot = 487516.9411 EPtot = -2131936.4941 BOND = 20449.8485 ANGLE = 54190.4942 DIHED = 76193.0143 1-4 NB = 25282.1190 1-4 EEL = 341349.8552 VDWAALS = 231313.3349 EELEC = -2880715.1602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 80427.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644418.7678 EKtot = 487748.8138 EPtot = -2132167.5816 BOND = 20599.3502 ANGLE = 54413.1922 DIHED = 76186.7864 1-4 NB = 25185.4454 1-4 EEL = 341280.8460 VDWAALS = 230851.4932 EELEC = -2880684.6950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 80428.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644424.2364 EKtot = 488462.5583 EPtot = -2132886.7947 BOND = 20277.6716 ANGLE = 54290.9809 DIHED = 76266.5604 1-4 NB = 25290.1415 1-4 EEL = 341456.9608 VDWAALS = 231577.7296 EELEC = -2882046.8395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 80429.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644421.2066 EKtot = 488625.4334 EPtot = -2133046.6400 BOND = 20470.9409 ANGLE = 54121.6942 DIHED = 76227.7031 1-4 NB = 25289.1750 1-4 EEL = 341531.2010 VDWAALS = 231283.3337 EELEC = -2881970.6879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 80430.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644419.0503 EKtot = 487462.7064 EPtot = -2131881.7567 BOND = 20486.5291 ANGLE = 54435.2881 DIHED = 76206.4373 1-4 NB = 25279.0622 1-4 EEL = 341542.2754 VDWAALS = 230020.0713 EELEC = -2879851.4202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 80431.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644414.0612 EKtot = 487829.1193 EPtot = -2132243.1805 BOND = 20683.6979 ANGLE = 54365.1865 DIHED = 76232.0973 1-4 NB = 25086.1499 1-4 EEL = 341382.8341 VDWAALS = 230374.8653 EELEC = -2880368.0115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 80432.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644414.0410 EKtot = 488105.6879 EPtot = -2132519.7288 BOND = 20391.6115 ANGLE = 54048.8548 DIHED = 76098.8951 1-4 NB = 25272.7187 1-4 EEL = 341467.8225 VDWAALS = 229883.5299 EELEC = -2879683.1613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 80433.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644417.9431 EKtot = 487429.9211 EPtot = -2131847.8643 BOND = 20325.6521 ANGLE = 54440.0929 DIHED = 76243.4022 1-4 NB = 25256.4647 1-4 EEL = 341765.2898 VDWAALS = 230328.2626 EELEC = -2880207.0287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 80434.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644412.4953 EKtot = 487275.0821 EPtot = -2131687.5774 BOND = 20740.7555 ANGLE = 54055.8968 DIHED = 76306.3122 1-4 NB = 25159.6812 1-4 EEL = 341335.5529 VDWAALS = 230935.5238 EELEC = -2880221.2999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 80435.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644420.2096 EKtot = 488242.4208 EPtot = -2132662.6304 BOND = 20429.7689 ANGLE = 54066.2567 DIHED = 76306.5631 1-4 NB = 25301.2575 1-4 EEL = 341507.6079 VDWAALS = 230877.0693 EELEC = -2881151.1539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 80436.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644412.9383 EKtot = 487338.3238 EPtot = -2131751.2621 BOND = 20475.9757 ANGLE = 54497.2442 DIHED = 76251.7790 1-4 NB = 25285.3889 1-4 EEL = 341319.6868 VDWAALS = 229853.4798 EELEC = -2879434.8166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 80437.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644413.6573 EKtot = 487265.7397 EPtot = -2131679.3970 BOND = 20421.6382 ANGLE = 54383.7427 DIHED = 76306.9805 1-4 NB = 25339.0211 1-4 EEL = 341062.3972 VDWAALS = 231554.7887 EELEC = -2880747.9654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 80438.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644410.1118 EKtot = 487046.9579 EPtot = -2131457.0697 BOND = 20536.1758 ANGLE = 54045.7094 DIHED = 76291.6048 1-4 NB = 25229.2764 1-4 EEL = 341409.1989 VDWAALS = 230243.0643 EELEC = -2879212.0993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 80439.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644411.8435 EKtot = 488080.9831 EPtot = -2132492.8265 BOND = 20499.4278 ANGLE = 54291.5855 DIHED = 76267.6154 1-4 NB = 25223.1770 1-4 EEL = 341477.6505 VDWAALS = 230785.5099 EELEC = -2881037.7927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 80440.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644419.7689 EKtot = 487034.5900 EPtot = -2131454.3589 BOND = 20418.5750 ANGLE = 54283.2468 DIHED = 76197.8397 1-4 NB = 25245.2566 1-4 EEL = 341305.5589 VDWAALS = 230225.9662 EELEC = -2879130.8021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 80441.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644415.5974 EKtot = 487752.6719 EPtot = -2132168.2694 BOND = 20729.7108 ANGLE = 54123.4170 DIHED = 76318.0108 1-4 NB = 25155.4787 1-4 EEL = 341195.8996 VDWAALS = 231053.5458 EELEC = -2880744.3321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 80442.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644412.4289 EKtot = 487170.3367 EPtot = -2131582.7655 BOND = 20334.7972 ANGLE = 54498.5073 DIHED = 76248.0563 1-4 NB = 25385.6549 1-4 EEL = 341395.5955 VDWAALS = 231784.8671 EELEC = -2881230.2438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 80443.000 TEMP(K) = 319.61 PRESS = 0.0 Etot = -1644413.8563 EKtot = 488913.0274 EPtot = -2133326.8837 BOND = 20285.9895 ANGLE = 54304.2817 DIHED = 76119.8798 1-4 NB = 25276.6874 1-4 EEL = 341300.4198 VDWAALS = 231552.3734 EELEC = -2882166.5154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 80444.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644415.0560 EKtot = 487894.2764 EPtot = -2132309.3325 BOND = 20384.5737 ANGLE = 54118.8420 DIHED = 76234.6586 1-4 NB = 25299.2552 1-4 EEL = 341441.4256 VDWAALS = 229975.0055 EELEC = -2879763.0931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 80445.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644409.4748 EKtot = 487477.1976 EPtot = -2131886.6724 BOND = 20465.2856 ANGLE = 54399.0231 DIHED = 76352.9268 1-4 NB = 25147.7485 1-4 EEL = 341150.3965 VDWAALS = 231536.1080 EELEC = -2880938.1608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 80446.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644411.5259 EKtot = 488208.4866 EPtot = -2132620.0125 BOND = 20406.1902 ANGLE = 54239.2745 DIHED = 76091.6691 1-4 NB = 25299.7098 1-4 EEL = 341531.0678 VDWAALS = 230962.2867 EELEC = -2881150.2105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 80447.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644412.3955 EKtot = 487877.0386 EPtot = -2132289.4341 BOND = 20352.7008 ANGLE = 54382.4290 DIHED = 76202.9423 1-4 NB = 25318.8697 1-4 EEL = 341365.7952 VDWAALS = 230886.7176 EELEC = -2880798.8888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 80448.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644408.8907 EKtot = 487213.9799 EPtot = -2131622.8706 BOND = 20440.2996 ANGLE = 54176.6730 DIHED = 76190.4008 1-4 NB = 25330.6481 1-4 EEL = 341343.0918 VDWAALS = 230384.3695 EELEC = -2879488.3534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 80449.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644414.8088 EKtot = 487327.8935 EPtot = -2131742.7024 BOND = 20384.3637 ANGLE = 54170.9898 DIHED = 76370.5627 1-4 NB = 25262.9933 1-4 EEL = 341397.1270 VDWAALS = 230016.5117 EELEC = -2879345.2506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 80450.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644416.6934 EKtot = 487946.5964 EPtot = -2132363.2898 BOND = 20448.6786 ANGLE = 54371.6893 DIHED = 76201.7800 1-4 NB = 25239.2121 1-4 EEL = 341317.8036 VDWAALS = 230046.2377 EELEC = -2879988.6913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 80451.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644417.7994 EKtot = 487823.9906 EPtot = -2132241.7900 BOND = 20379.7173 ANGLE = 54259.9486 DIHED = 76229.1695 1-4 NB = 25316.7938 1-4 EEL = 341493.8808 VDWAALS = 231652.1726 EELEC = -2881573.4727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 80452.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644412.7302 EKtot = 487959.9179 EPtot = -2132372.6481 BOND = 20642.7448 ANGLE = 54312.6662 DIHED = 76166.0253 1-4 NB = 25255.8355 1-4 EEL = 341334.9218 VDWAALS = 230624.6494 EELEC = -2880709.4911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 80453.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644416.9227 EKtot = 488225.6343 EPtot = -2132642.5569 BOND = 20432.1178 ANGLE = 54336.6684 DIHED = 76153.2528 1-4 NB = 25262.2013 1-4 EEL = 341119.7203 VDWAALS = 231225.6727 EELEC = -2881172.1901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 80454.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644418.0690 EKtot = 487530.7660 EPtot = -2131948.8350 BOND = 20259.3117 ANGLE = 54197.1177 DIHED = 76264.7770 1-4 NB = 25354.6422 1-4 EEL = 341578.4955 VDWAALS = 231069.8939 EELEC = -2880673.0731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 80455.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644414.6638 EKtot = 487629.8842 EPtot = -2132044.5481 BOND = 20745.8809 ANGLE = 54484.6515 DIHED = 76145.5286 1-4 NB = 25351.1313 1-4 EEL = 341207.2890 VDWAALS = 229668.9132 EELEC = -2879647.9425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 80456.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644416.7938 EKtot = 488052.5825 EPtot = -2132469.3763 BOND = 20597.2920 ANGLE = 54519.6792 DIHED = 76237.4721 1-4 NB = 25136.5023 1-4 EEL = 341087.7577 VDWAALS = 231365.4803 EELEC = -2881413.5600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 80457.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644422.9725 EKtot = 487724.6607 EPtot = -2132147.6331 BOND = 20222.7348 ANGLE = 54539.8672 DIHED = 76310.6442 1-4 NB = 25418.3207 1-4 EEL = 341702.3384 VDWAALS = 230730.8067 EELEC = -2881072.3451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 80458.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644418.3291 EKtot = 487112.1731 EPtot = -2131530.5022 BOND = 20375.8472 ANGLE = 54064.7920 DIHED = 76279.8018 1-4 NB = 25412.0048 1-4 EEL = 341736.2983 VDWAALS = 231401.0927 EELEC = -2880800.3390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 80459.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644418.6392 EKtot = 487796.9767 EPtot = -2132215.6159 BOND = 20620.8735 ANGLE = 54522.8347 DIHED = 76121.7221 1-4 NB = 25221.7825 1-4 EEL = 340989.2678 VDWAALS = 229867.6023 EELEC = -2879559.6988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 80460.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644417.1945 EKtot = 488059.3431 EPtot = -2132476.5376 BOND = 20462.4809 ANGLE = 54394.0767 DIHED = 76190.3560 1-4 NB = 25220.6164 1-4 EEL = 341152.9631 VDWAALS = 230625.0444 EELEC = -2880522.0750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 80461.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644415.1334 EKtot = 487276.0930 EPtot = -2131691.2264 BOND = 20558.0828 ANGLE = 54258.3086 DIHED = 76271.2705 1-4 NB = 25306.4397 1-4 EEL = 341208.1807 VDWAALS = 230888.8431 EELEC = -2880182.3517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 80462.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644412.3797 EKtot = 487446.4604 EPtot = -2131858.8401 BOND = 20348.0617 ANGLE = 54519.4829 DIHED = 76163.9248 1-4 NB = 25212.0610 1-4 EEL = 341212.6745 VDWAALS = 231370.5682 EELEC = -2880685.6132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 80463.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644417.4331 EKtot = 488257.9653 EPtot = -2132675.3984 BOND = 20408.7127 ANGLE = 54335.5939 DIHED = 76125.8237 1-4 NB = 25285.3107 1-4 EEL = 341484.6398 VDWAALS = 230769.4668 EELEC = -2881084.9459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 80464.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644408.6555 EKtot = 487605.9951 EPtot = -2132014.6506 BOND = 20602.8665 ANGLE = 54329.1365 DIHED = 76197.6526 1-4 NB = 25266.4341 1-4 EEL = 341069.0952 VDWAALS = 230476.4562 EELEC = -2879956.2918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 80465.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644415.2135 EKtot = 488460.3604 EPtot = -2132875.5739 BOND = 20596.7828 ANGLE = 54451.5582 DIHED = 76181.3555 1-4 NB = 25244.2736 1-4 EEL = 341367.5794 VDWAALS = 230461.9807 EELEC = -2881179.1040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 80466.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644415.1192 EKtot = 487609.5682 EPtot = -2132024.6875 BOND = 20454.5418 ANGLE = 54165.6560 DIHED = 76278.6352 1-4 NB = 25337.7027 1-4 EEL = 341357.7562 VDWAALS = 230807.5072 EELEC = -2880426.4866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 80467.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644413.3320 EKtot = 488258.3765 EPtot = -2132671.7085 BOND = 20655.2765 ANGLE = 54295.7813 DIHED = 76124.3060 1-4 NB = 25045.3230 1-4 EEL = 341280.9912 VDWAALS = 230643.4804 EELEC = -2880716.8670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 80468.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644416.0975 EKtot = 487607.8940 EPtot = -2132023.9915 BOND = 20134.4869 ANGLE = 54613.0472 DIHED = 76379.8380 1-4 NB = 25324.1134 1-4 EEL = 341205.5772 VDWAALS = 230755.2245 EELEC = -2880436.2786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 80469.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644419.6424 EKtot = 487961.1220 EPtot = -2132380.7644 BOND = 20544.2855 ANGLE = 54427.8052 DIHED = 76160.8641 1-4 NB = 25234.8023 1-4 EEL = 341376.7434 VDWAALS = 230198.6313 EELEC = -2880323.8963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 80470.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644417.5139 EKtot = 488014.7592 EPtot = -2132432.2731 BOND = 20255.6935 ANGLE = 54438.3408 DIHED = 76090.0851 1-4 NB = 25329.7801 1-4 EEL = 341606.4404 VDWAALS = 230703.9361 EELEC = -2880856.5491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 80471.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644411.8263 EKtot = 487242.2091 EPtot = -2131654.0354 BOND = 20462.4741 ANGLE = 54749.1050 DIHED = 76196.9038 1-4 NB = 25269.3178 1-4 EEL = 341068.8913 VDWAALS = 230611.1347 EELEC = -2880011.8621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 80472.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644412.8493 EKtot = 487628.3584 EPtot = -2132041.2077 BOND = 20358.5713 ANGLE = 54418.2614 DIHED = 76121.2408 1-4 NB = 25256.3639 1-4 EEL = 341168.4650 VDWAALS = 230902.1801 EELEC = -2880266.2902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4359E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 80473.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644418.1165 EKtot = 487821.8063 EPtot = -2132239.9228 BOND = 20527.2324 ANGLE = 54137.9868 DIHED = 76111.0111 1-4 NB = 25273.1037 1-4 EEL = 341116.3449 VDWAALS = 230465.4539 EELEC = -2879871.0556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 80474.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644419.3893 EKtot = 488201.6483 EPtot = -2132621.0377 BOND = 20384.1660 ANGLE = 54146.8127 DIHED = 76117.6503 1-4 NB = 25259.3821 1-4 EEL = 341342.6291 VDWAALS = 231040.9157 EELEC = -2880912.5936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 80475.000 TEMP(K) = 318.35 PRESS = 0.0 Etot = -1644413.5123 EKtot = 486991.9920 EPtot = -2131405.5044 BOND = 20197.8210 ANGLE = 54441.1880 DIHED = 76206.6161 1-4 NB = 25199.1067 1-4 EEL = 341389.9890 VDWAALS = 230239.2227 EELEC = -2879079.4479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 80476.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644416.6846 EKtot = 487881.1376 EPtot = -2132297.8222 BOND = 20324.5906 ANGLE = 54383.0496 DIHED = 76088.8948 1-4 NB = 25152.7205 1-4 EEL = 341363.9759 VDWAALS = 231110.9961 EELEC = -2880722.0495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 80477.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644415.1607 EKtot = 488205.0060 EPtot = -2132620.1667 BOND = 20458.7765 ANGLE = 54471.4326 DIHED = 76344.2511 1-4 NB = 25234.3221 1-4 EEL = 340986.3313 VDWAALS = 231382.9091 EELEC = -2881498.1894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 80478.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644418.8254 EKtot = 488457.6896 EPtot = -2132876.5151 BOND = 20628.9598 ANGLE = 54379.4024 DIHED = 76277.1713 1-4 NB = 25152.0673 1-4 EEL = 341209.7339 VDWAALS = 231327.6510 EELEC = -2881851.5008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 80479.000 TEMP(K) = 319.56 PRESS = 0.0 Etot = -1644421.7114 EKtot = 488844.5459 EPtot = -2133266.2573 BOND = 20600.3797 ANGLE = 54264.2665 DIHED = 76243.8944 1-4 NB = 25230.3698 1-4 EEL = 341239.4140 VDWAALS = 230817.3522 EELEC = -2881661.9339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 80480.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644414.9036 EKtot = 488216.8278 EPtot = -2132631.7314 BOND = 20513.8815 ANGLE = 54508.3001 DIHED = 76142.0752 1-4 NB = 25245.7362 1-4 EEL = 341327.4826 VDWAALS = 231714.6180 EELEC = -2882083.8251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 80481.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644422.8784 EKtot = 487288.3078 EPtot = -2131711.1863 BOND = 20398.9298 ANGLE = 54481.8569 DIHED = 76147.9752 1-4 NB = 25402.6032 1-4 EEL = 341252.7710 VDWAALS = 229118.6493 EELEC = -2878513.9715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 80482.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644415.0838 EKtot = 487690.5417 EPtot = -2132105.6256 BOND = 20142.1057 ANGLE = 54316.5750 DIHED = 76312.8973 1-4 NB = 25219.2265 1-4 EEL = 341489.8027 VDWAALS = 230559.4513 EELEC = -2880145.6840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 80483.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644420.9522 EKtot = 488477.2307 EPtot = -2132898.1829 BOND = 20429.7281 ANGLE = 54367.9138 DIHED = 76144.8435 1-4 NB = 25229.5280 1-4 EEL = 341216.9503 VDWAALS = 231159.3768 EELEC = -2881446.5235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 80484.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644417.1168 EKtot = 487943.8223 EPtot = -2132360.9391 BOND = 20488.5354 ANGLE = 54481.6132 DIHED = 76195.1391 1-4 NB = 25224.0687 1-4 EEL = 341227.1466 VDWAALS = 231139.3061 EELEC = -2881116.7481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 80485.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644414.5295 EKtot = 487978.7723 EPtot = -2132393.3018 BOND = 20444.2597 ANGLE = 54391.0172 DIHED = 76218.7766 1-4 NB = 25069.3070 1-4 EEL = 341217.0550 VDWAALS = 229760.3648 EELEC = -2879494.0821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 80486.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644414.4210 EKtot = 487512.1219 EPtot = -2131926.5429 BOND = 20601.5900 ANGLE = 54610.9780 DIHED = 76240.9294 1-4 NB = 25226.5341 1-4 EEL = 341074.0151 VDWAALS = 230732.3539 EELEC = -2880412.9434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 80487.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644416.9721 EKtot = 487359.3949 EPtot = -2131776.3670 BOND = 20355.3353 ANGLE = 54096.0276 DIHED = 76198.6515 1-4 NB = 25370.6418 1-4 EEL = 341205.1747 VDWAALS = 230654.0276 EELEC = -2879656.2255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 80488.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644417.4540 EKtot = 487517.0171 EPtot = -2131934.4712 BOND = 20483.3298 ANGLE = 54342.8460 DIHED = 76239.1736 1-4 NB = 25246.8066 1-4 EEL = 341337.4866 VDWAALS = 231759.9683 EELEC = -2881344.0819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 80489.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644416.1487 EKtot = 488055.7219 EPtot = -2132471.8706 BOND = 20636.9281 ANGLE = 54231.3078 DIHED = 76302.8442 1-4 NB = 25175.3272 1-4 EEL = 341130.4000 VDWAALS = 230026.3764 EELEC = -2879975.0543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 80490.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644422.3897 EKtot = 488060.0981 EPtot = -2132482.4878 BOND = 20547.1507 ANGLE = 54502.8508 DIHED = 76129.0316 1-4 NB = 25240.0279 1-4 EEL = 341194.5336 VDWAALS = 231298.9411 EELEC = -2881395.0236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 80491.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644416.0090 EKtot = 487860.2166 EPtot = -2132276.2255 BOND = 20233.5855 ANGLE = 54562.9015 DIHED = 76188.9458 1-4 NB = 25299.4167 1-4 EEL = 341346.9733 VDWAALS = 230307.9566 EELEC = -2880216.0051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 80492.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644419.3868 EKtot = 488448.5868 EPtot = -2132867.9736 BOND = 20324.4075 ANGLE = 54616.5937 DIHED = 76072.2292 1-4 NB = 25233.8064 1-4 EEL = 341097.5919 VDWAALS = 231457.9301 EELEC = -2881670.5324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 80493.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644415.6593 EKtot = 488165.0807 EPtot = -2132580.7400 BOND = 20607.8581 ANGLE = 54320.0629 DIHED = 76166.3657 1-4 NB = 25177.9938 1-4 EEL = 341010.7732 VDWAALS = 230173.2005 EELEC = -2880036.9944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 80494.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644411.6118 EKtot = 487938.8769 EPtot = -2132350.4888 BOND = 20556.9744 ANGLE = 54417.3650 DIHED = 76011.5139 1-4 NB = 25240.3682 1-4 EEL = 341317.8022 VDWAALS = 230277.2566 EELEC = -2880171.7691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 80495.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644417.8423 EKtot = 487907.2274 EPtot = -2132325.0698 BOND = 20556.4904 ANGLE = 54414.1857 DIHED = 76138.9942 1-4 NB = 25158.6709 1-4 EEL = 341068.9537 VDWAALS = 231180.2201 EELEC = -2880842.5848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 80496.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644416.4020 EKtot = 488537.8464 EPtot = -2132954.2484 BOND = 20371.7801 ANGLE = 54388.4486 DIHED = 76114.2153 1-4 NB = 25295.9908 1-4 EEL = 341522.7741 VDWAALS = 231017.8907 EELEC = -2881665.3480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 80497.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644416.5798 EKtot = 487359.5519 EPtot = -2131776.1316 BOND = 20448.8325 ANGLE = 54327.8415 DIHED = 76337.3785 1-4 NB = 25169.1386 1-4 EEL = 340954.9933 VDWAALS = 230990.2232 EELEC = -2880004.5392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 80498.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644416.8473 EKtot = 488071.9389 EPtot = -2132488.7863 BOND = 20353.2437 ANGLE = 54535.7565 DIHED = 76151.7268 1-4 NB = 25335.2882 1-4 EEL = 341327.5127 VDWAALS = 231042.7670 EELEC = -2881235.0811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 80499.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644420.1486 EKtot = 488183.1896 EPtot = -2132603.3382 BOND = 20640.7251 ANGLE = 54368.1455 DIHED = 76227.4120 1-4 NB = 25154.7505 1-4 EEL = 341201.6303 VDWAALS = 229870.1241 EELEC = -2880066.1257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 80500.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644417.1337 EKtot = 487604.2061 EPtot = -2132021.3399 BOND = 20713.0173 ANGLE = 54281.4867 DIHED = 76242.5276 1-4 NB = 25166.8438 1-4 EEL = 341090.1429 VDWAALS = 229783.8727 EELEC = -2879299.2309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 80501.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644418.4350 EKtot = 487734.3808 EPtot = -2132152.8158 BOND = 20468.0896 ANGLE = 54240.8537 DIHED = 76257.2417 1-4 NB = 25206.8009 1-4 EEL = 341193.1664 VDWAALS = 230567.3278 EELEC = -2880086.2958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 80502.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644417.1262 EKtot = 487444.5008 EPtot = -2131861.6271 BOND = 20506.4031 ANGLE = 54256.9586 DIHED = 76170.8110 1-4 NB = 25310.6995 1-4 EEL = 341385.5111 VDWAALS = 231230.3377 EELEC = -2880722.3481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 80503.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644415.1012 EKtot = 488373.6455 EPtot = -2132788.7467 BOND = 20284.9189 ANGLE = 54368.7073 DIHED = 76288.9065 1-4 NB = 25308.8576 1-4 EEL = 341233.7059 VDWAALS = 229760.8175 EELEC = -2880034.6604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 80504.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644413.4595 EKtot = 488202.9410 EPtot = -2132616.4004 BOND = 20471.3583 ANGLE = 54428.3190 DIHED = 76141.3549 1-4 NB = 25263.8048 1-4 EEL = 341245.2897 VDWAALS = 231071.6225 EELEC = -2881238.1496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 80505.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644414.8636 EKtot = 487507.0809 EPtot = -2131921.9445 BOND = 20356.3114 ANGLE = 54622.2128 DIHED = 76138.4376 1-4 NB = 25246.9933 1-4 EEL = 341142.8227 VDWAALS = 230609.3670 EELEC = -2880038.0893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 80506.000 TEMP(K) = 319.60 PRESS = 0.0 Etot = -1644420.6146 EKtot = 488905.2256 EPtot = -2133325.8401 BOND = 20393.0172 ANGLE = 54228.8783 DIHED = 76167.2527 1-4 NB = 25275.8061 1-4 EEL = 341117.4294 VDWAALS = 231724.7100 EELEC = -2882232.9339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 80507.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644417.3006 EKtot = 487762.2245 EPtot = -2132179.5251 BOND = 20549.4823 ANGLE = 54439.5104 DIHED = 76042.9245 1-4 NB = 25259.7302 1-4 EEL = 341400.2481 VDWAALS = 231415.5519 EELEC = -2881286.9726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 80508.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644421.4975 EKtot = 487829.5719 EPtot = -2132251.0694 BOND = 20616.2302 ANGLE = 54366.9525 DIHED = 76199.4784 1-4 NB = 25348.4027 1-4 EEL = 341473.1208 VDWAALS = 230518.6347 EELEC = -2880773.8886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 80509.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644414.7844 EKtot = 487976.2342 EPtot = -2132391.0186 BOND = 20484.8191 ANGLE = 54351.1339 DIHED = 76289.3822 1-4 NB = 25232.5347 1-4 EEL = 341207.2711 VDWAALS = 230628.9471 EELEC = -2880585.1068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 80510.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644417.5156 EKtot = 487302.5668 EPtot = -2131720.0824 BOND = 20638.7762 ANGLE = 54506.5596 DIHED = 76325.0479 1-4 NB = 25201.2630 1-4 EEL = 341282.1194 VDWAALS = 231697.7058 EELEC = -2881371.5543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 80511.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644422.9657 EKtot = 488253.9504 EPtot = -2132676.9161 BOND = 20333.7646 ANGLE = 54373.2576 DIHED = 76121.5626 1-4 NB = 25381.3335 1-4 EEL = 341398.5636 VDWAALS = 230550.8065 EELEC = -2880836.2045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 80512.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644414.8745 EKtot = 487700.2956 EPtot = -2132115.1701 BOND = 20586.3372 ANGLE = 54258.5446 DIHED = 76194.0236 1-4 NB = 25169.7700 1-4 EEL = 341346.3011 VDWAALS = 230713.1281 EELEC = -2880383.2747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 80513.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644414.0581 EKtot = 487921.4373 EPtot = -2132335.4953 BOND = 20352.2543 ANGLE = 54513.7678 DIHED = 76373.4545 1-4 NB = 25213.4166 1-4 EEL = 341180.7415 VDWAALS = 229247.5018 EELEC = -2879216.6317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 80514.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644409.9814 EKtot = 487781.3387 EPtot = -2132191.3201 BOND = 20233.5084 ANGLE = 54679.5270 DIHED = 76293.5981 1-4 NB = 25366.5623 1-4 EEL = 341200.7151 VDWAALS = 229225.7307 EELEC = -2879190.9616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 80515.000 TEMP(K) = 318.27 PRESS = 0.0 Etot = -1644413.9235 EKtot = 486862.2070 EPtot = -2131276.1305 BOND = 20384.9699 ANGLE = 54143.8856 DIHED = 76164.0063 1-4 NB = 25353.5078 1-4 EEL = 341310.1378 VDWAALS = 229960.6494 EELEC = -2878593.2873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 80516.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644414.6642 EKtot = 488576.8613 EPtot = -2132991.5254 BOND = 20173.7436 ANGLE = 54484.2360 DIHED = 76121.8950 1-4 NB = 25188.3768 1-4 EEL = 341163.4227 VDWAALS = 231171.3561 EELEC = -2881294.5556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 80517.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644414.3702 EKtot = 488033.0503 EPtot = -2132447.4205 BOND = 20321.8752 ANGLE = 54186.5472 DIHED = 76198.7749 1-4 NB = 25385.5084 1-4 EEL = 341622.0599 VDWAALS = 229490.0848 EELEC = -2879652.2710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 80518.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644421.6168 EKtot = 488383.1686 EPtot = -2132804.7854 BOND = 20424.2730 ANGLE = 54071.0310 DIHED = 76101.0653 1-4 NB = 25327.4264 1-4 EEL = 341308.7772 VDWAALS = 230341.0064 EELEC = -2880378.3647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 80519.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644425.7274 EKtot = 488253.8148 EPtot = -2132679.5422 BOND = 20290.4272 ANGLE = 54218.3999 DIHED = 76212.2759 1-4 NB = 25202.2747 1-4 EEL = 341237.3405 VDWAALS = 230462.9276 EELEC = -2880303.1881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 80520.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644421.5265 EKtot = 488375.9170 EPtot = -2132797.4436 BOND = 20353.7542 ANGLE = 54180.4477 DIHED = 76202.1990 1-4 NB = 25334.0665 1-4 EEL = 341332.3619 VDWAALS = 230719.2713 EELEC = -2880919.5442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 80521.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644418.4071 EKtot = 487612.2090 EPtot = -2132030.6161 BOND = 20433.1374 ANGLE = 54493.8048 DIHED = 76228.4895 1-4 NB = 25270.6696 1-4 EEL = 341248.6499 VDWAALS = 229667.6071 EELEC = -2879372.9743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 80522.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644420.0720 EKtot = 487108.2992 EPtot = -2131528.3712 BOND = 20512.1382 ANGLE = 54345.9692 DIHED = 76097.7784 1-4 NB = 25348.9231 1-4 EEL = 341190.4371 VDWAALS = 230690.1896 EELEC = -2879713.8068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 80523.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644420.7346 EKtot = 487078.2497 EPtot = -2131498.9843 BOND = 20606.1540 ANGLE = 54049.3177 DIHED = 76219.7111 1-4 NB = 25279.4596 1-4 EEL = 341376.8650 VDWAALS = 230313.9237 EELEC = -2879344.4154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 80524.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644413.5099 EKtot = 487832.7921 EPtot = -2132246.3020 BOND = 20443.2812 ANGLE = 54126.9052 DIHED = 76286.7575 1-4 NB = 25290.8298 1-4 EEL = 341331.5977 VDWAALS = 230321.1803 EELEC = -2880046.8537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 80525.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644407.9113 EKtot = 486952.3458 EPtot = -2131360.2571 BOND = 20171.9762 ANGLE = 54484.8256 DIHED = 76081.1661 1-4 NB = 25382.7668 1-4 EEL = 341593.8841 VDWAALS = 230239.0796 EELEC = -2879313.9556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 80526.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644417.1578 EKtot = 487200.6157 EPtot = -2131617.7735 BOND = 20663.8678 ANGLE = 54142.2133 DIHED = 76327.5150 1-4 NB = 25107.5489 1-4 EEL = 341178.6622 VDWAALS = 230229.3485 EELEC = -2879266.9292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 80527.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644419.3469 EKtot = 488416.0706 EPtot = -2132835.4175 BOND = 20441.3405 ANGLE = 54021.2055 DIHED = 76284.4907 1-4 NB = 25289.4681 1-4 EEL = 341447.1287 VDWAALS = 229749.9230 EELEC = -2880068.9741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 80528.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644414.2147 EKtot = 487248.1311 EPtot = -2131662.3458 BOND = 20199.3217 ANGLE = 54319.9343 DIHED = 76288.8060 1-4 NB = 25280.1077 1-4 EEL = 341441.1587 VDWAALS = 230870.7757 EELEC = -2880062.4499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 80529.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644426.8784 EKtot = 488475.4512 EPtot = -2132902.3296 BOND = 20351.2388 ANGLE = 54021.8165 DIHED = 75980.1176 1-4 NB = 25235.2467 1-4 EEL = 341477.9648 VDWAALS = 230171.0312 EELEC = -2880139.7451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 80530.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644419.5392 EKtot = 488091.1952 EPtot = -2132510.7344 BOND = 20675.7349 ANGLE = 54068.7796 DIHED = 76066.1371 1-4 NB = 25166.8088 1-4 EEL = 341084.4455 VDWAALS = 230506.9730 EELEC = -2880079.6133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 80531.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644423.7010 EKtot = 487740.5488 EPtot = -2132164.2498 BOND = 20278.9449 ANGLE = 54179.1505 DIHED = 76160.4702 1-4 NB = 25261.1963 1-4 EEL = 341270.3296 VDWAALS = 230642.9429 EELEC = -2879957.2842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 80532.000 TEMP(K) = 318.27 PRESS = 0.0 Etot = -1644417.1278 EKtot = 486862.3226 EPtot = -2131279.4503 BOND = 20389.0663 ANGLE = 54416.9895 DIHED = 76317.8827 1-4 NB = 25147.5274 1-4 EEL = 341090.6556 VDWAALS = 229438.2317 EELEC = -2878079.8034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 80533.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644422.3432 EKtot = 487915.0034 EPtot = -2132337.3466 BOND = 20401.3496 ANGLE = 54023.2908 DIHED = 76252.7104 1-4 NB = 25360.2390 1-4 EEL = 341582.9519 VDWAALS = 230825.6742 EELEC = -2880783.5625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 80534.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644416.7673 EKtot = 487815.3955 EPtot = -2132232.1628 BOND = 20322.7653 ANGLE = 54539.6807 DIHED = 76091.9372 1-4 NB = 25165.6922 1-4 EEL = 341444.3751 VDWAALS = 230063.7319 EELEC = -2879860.3452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 80535.000 TEMP(K) = 318.28 PRESS = 0.0 Etot = -1644415.0380 EKtot = 486882.9654 EPtot = -2131298.0035 BOND = 20296.7271 ANGLE = 54492.5958 DIHED = 76288.7341 1-4 NB = 25285.5175 1-4 EEL = 341095.0121 VDWAALS = 230404.0359 EELEC = -2879160.6259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 80536.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644420.8080 EKtot = 488360.2769 EPtot = -2132781.0849 BOND = 20421.6976 ANGLE = 54252.9899 DIHED = 76242.0690 1-4 NB = 25298.2753 1-4 EEL = 341379.9414 VDWAALS = 230783.9578 EELEC = -2881160.0159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 80537.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644417.3419 EKtot = 488109.1493 EPtot = -2132526.4912 BOND = 20356.6011 ANGLE = 54231.5735 DIHED = 76170.4821 1-4 NB = 25163.4978 1-4 EEL = 341645.4954 VDWAALS = 231050.1676 EELEC = -2881144.3088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 80538.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644411.6319 EKtot = 487229.7362 EPtot = -2131641.3681 BOND = 20280.0044 ANGLE = 54052.5731 DIHED = 76135.7677 1-4 NB = 25293.5501 1-4 EEL = 341681.4098 VDWAALS = 231156.9418 EELEC = -2880241.6151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 80539.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644414.7693 EKtot = 487926.2849 EPtot = -2132341.0542 BOND = 20452.7022 ANGLE = 54338.6079 DIHED = 76246.9631 1-4 NB = 25186.0382 1-4 EEL = 341112.1132 VDWAALS = 231263.0743 EELEC = -2880940.5531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 80540.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644407.3630 EKtot = 487672.1005 EPtot = -2132079.4635 BOND = 20510.1934 ANGLE = 54130.4798 DIHED = 76165.8484 1-4 NB = 25182.4963 1-4 EEL = 341662.5021 VDWAALS = 230508.9723 EELEC = -2880239.9558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 80541.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644417.2279 EKtot = 488383.4995 EPtot = -2132800.7275 BOND = 20402.3477 ANGLE = 53937.1744 DIHED = 76209.7242 1-4 NB = 25163.4559 1-4 EEL = 341055.0758 VDWAALS = 230830.5977 EELEC = -2880399.1032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 80542.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644411.2217 EKtot = 488133.2350 EPtot = -2132544.4567 BOND = 20422.5892 ANGLE = 54218.6278 DIHED = 76136.7928 1-4 NB = 25226.1642 1-4 EEL = 341252.1174 VDWAALS = 230690.5780 EELEC = -2880491.3261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 80543.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644413.1501 EKtot = 488090.9989 EPtot = -2132504.1490 BOND = 20374.9236 ANGLE = 54265.3226 DIHED = 76067.4705 1-4 NB = 25227.1472 1-4 EEL = 341214.6103 VDWAALS = 229717.7539 EELEC = -2879371.3771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 80544.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644410.4894 EKtot = 487021.1662 EPtot = -2131431.6556 BOND = 20519.5088 ANGLE = 54289.2014 DIHED = 76117.6470 1-4 NB = 25202.4994 1-4 EEL = 341219.6039 VDWAALS = 232099.3082 EELEC = -2880879.4243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 80545.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644419.4204 EKtot = 488248.0250 EPtot = -2132667.4454 BOND = 20249.4789 ANGLE = 54418.9756 DIHED = 76257.9091 1-4 NB = 25294.8922 1-4 EEL = 341305.6533 VDWAALS = 232213.3531 EELEC = -2882407.7076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 80546.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644411.9761 EKtot = 487659.2748 EPtot = -2132071.2509 BOND = 20545.3885 ANGLE = 54502.5978 DIHED = 76229.7400 1-4 NB = 25285.0912 1-4 EEL = 341342.7400 VDWAALS = 230596.4474 EELEC = -2880573.2559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 80547.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644420.8156 EKtot = 488005.0259 EPtot = -2132425.8415 BOND = 20394.2760 ANGLE = 54017.6287 DIHED = 76350.6337 1-4 NB = 25174.2911 1-4 EEL = 341446.5964 VDWAALS = 230953.8638 EELEC = -2880763.1313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 80548.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644421.4495 EKtot = 488557.2852 EPtot = -2132978.7347 BOND = 20499.2376 ANGLE = 54416.5708 DIHED = 76212.8177 1-4 NB = 25238.9478 1-4 EEL = 341157.7442 VDWAALS = 231034.9640 EELEC = -2881539.0167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 80549.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644413.9571 EKtot = 487946.8384 EPtot = -2132360.7955 BOND = 20644.4888 ANGLE = 54096.0217 DIHED = 76249.7561 1-4 NB = 25112.6517 1-4 EEL = 341261.2200 VDWAALS = 231276.1895 EELEC = -2881001.1233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 80550.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644417.1293 EKtot = 488340.7802 EPtot = -2132757.9095 BOND = 20421.7115 ANGLE = 54295.3754 DIHED = 76286.2224 1-4 NB = 25099.2936 1-4 EEL = 341161.0849 VDWAALS = 230316.7184 EELEC = -2880338.3157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 80551.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644418.5412 EKtot = 487477.1223 EPtot = -2131895.6635 BOND = 20392.1727 ANGLE = 54427.5000 DIHED = 76238.8251 1-4 NB = 25185.2085 1-4 EEL = 341274.1910 VDWAALS = 230907.2183 EELEC = -2880320.7791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 80552.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644423.5451 EKtot = 488325.6164 EPtot = -2132749.1615 BOND = 20643.2431 ANGLE = 54146.2186 DIHED = 76452.5672 1-4 NB = 25295.3457 1-4 EEL = 341211.1443 VDWAALS = 231153.2628 EELEC = -2881650.9433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 80553.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -1644413.7445 EKtot = 486947.1775 EPtot = -2131360.9220 BOND = 20667.0376 ANGLE = 54384.8612 DIHED = 76316.2104 1-4 NB = 25330.8593 1-4 EEL = 341337.7529 VDWAALS = 230364.6675 EELEC = -2879762.3109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 80554.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644412.2619 EKtot = 488543.9806 EPtot = -2132956.2425 BOND = 20469.7665 ANGLE = 54287.0279 DIHED = 76168.2744 1-4 NB = 25176.4637 1-4 EEL = 341237.8775 VDWAALS = 230162.7112 EELEC = -2880458.3638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 80555.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644422.6307 EKtot = 488025.9511 EPtot = -2132448.5819 BOND = 20416.3416 ANGLE = 54533.5347 DIHED = 76342.4657 1-4 NB = 25289.6290 1-4 EEL = 341252.9723 VDWAALS = 231201.2511 EELEC = -2881484.7762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 80556.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644415.3777 EKtot = 487041.4366 EPtot = -2131456.8143 BOND = 20457.7020 ANGLE = 54107.9667 DIHED = 76112.1737 1-4 NB = 25278.5659 1-4 EEL = 341337.4451 VDWAALS = 231256.9645 EELEC = -2880007.6323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 80557.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644413.0331 EKtot = 488127.4270 EPtot = -2132540.4601 BOND = 20644.6436 ANGLE = 54219.8199 DIHED = 76334.3166 1-4 NB = 25252.6628 1-4 EEL = 341153.1090 VDWAALS = 230803.0956 EELEC = -2880948.1077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 80558.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644414.3615 EKtot = 488430.5145 EPtot = -2132844.8761 BOND = 20420.4646 ANGLE = 54164.0101 DIHED = 76178.1564 1-4 NB = 25242.5188 1-4 EEL = 341158.3115 VDWAALS = 231394.7717 EELEC = -2881403.1091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 80559.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644414.2631 EKtot = 488032.0591 EPtot = -2132446.3221 BOND = 20386.9392 ANGLE = 54345.2869 DIHED = 76237.0170 1-4 NB = 25336.3094 1-4 EEL = 341289.9717 VDWAALS = 230952.9685 EELEC = -2880994.8149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 80560.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644418.1767 EKtot = 488565.3224 EPtot = -2132983.4991 BOND = 20444.6159 ANGLE = 54352.1207 DIHED = 76168.5752 1-4 NB = 25231.3228 1-4 EEL = 341220.8320 VDWAALS = 231742.9507 EELEC = -2882143.9165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 80561.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644415.5742 EKtot = 487497.1142 EPtot = -2131912.6884 BOND = 20516.4869 ANGLE = 54238.6398 DIHED = 76291.6235 1-4 NB = 25220.9890 1-4 EEL = 341262.9430 VDWAALS = 229954.7280 EELEC = -2879398.0986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 80562.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644420.3648 EKtot = 488221.2933 EPtot = -2132641.6582 BOND = 20536.2436 ANGLE = 54300.8769 DIHED = 76203.3684 1-4 NB = 25374.0182 1-4 EEL = 341158.0744 VDWAALS = 231607.3381 EELEC = -2881821.5779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 80563.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644415.9497 EKtot = 487584.3769 EPtot = -2132000.3266 BOND = 20414.4718 ANGLE = 54427.5743 DIHED = 76228.2545 1-4 NB = 25276.2671 1-4 EEL = 341178.9684 VDWAALS = 231238.2205 EELEC = -2880764.0833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 80564.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644417.1635 EKtot = 488203.9582 EPtot = -2132621.1217 BOND = 20344.7943 ANGLE = 54248.6894 DIHED = 76185.0497 1-4 NB = 25334.9910 1-4 EEL = 341633.8507 VDWAALS = 230320.6323 EELEC = -2880689.1292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 80565.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644414.7776 EKtot = 488608.6495 EPtot = -2133023.4271 BOND = 20477.9557 ANGLE = 54451.6385 DIHED = 76284.0173 1-4 NB = 25144.1104 1-4 EEL = 340930.4717 VDWAALS = 231943.0872 EELEC = -2882254.7079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 80566.000 TEMP(K) = 319.61 PRESS = 0.0 Etot = -1644416.2708 EKtot = 488911.0890 EPtot = -2133327.3598 BOND = 20533.6142 ANGLE = 54654.5837 DIHED = 76332.1929 1-4 NB = 25191.7529 1-4 EEL = 341190.1574 VDWAALS = 230958.0014 EELEC = -2882187.6623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 80567.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644413.8722 EKtot = 487893.6693 EPtot = -2132307.5415 BOND = 20376.0485 ANGLE = 54200.3985 DIHED = 76245.6950 1-4 NB = 25258.6343 1-4 EEL = 341318.7820 VDWAALS = 230588.8968 EELEC = -2880295.9965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 80568.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644413.2846 EKtot = 488487.9376 EPtot = -2132901.2222 BOND = 20312.9478 ANGLE = 54275.1826 DIHED = 76166.5597 1-4 NB = 25244.2904 1-4 EEL = 341400.5586 VDWAALS = 230108.9128 EELEC = -2880409.6742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 80569.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644413.1061 EKtot = 487673.5367 EPtot = -2132086.6429 BOND = 20457.4411 ANGLE = 54424.6338 DIHED = 76215.7887 1-4 NB = 25165.5287 1-4 EEL = 341339.4737 VDWAALS = 230609.7612 EELEC = -2880299.2701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 80570.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644412.0366 EKtot = 487318.7766 EPtot = -2131730.8132 BOND = 20610.2058 ANGLE = 54377.0249 DIHED = 76310.0419 1-4 NB = 25205.9272 1-4 EEL = 341177.3073 VDWAALS = 229424.2918 EELEC = -2878835.6122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 80571.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644415.9887 EKtot = 487167.0474 EPtot = -2131583.0361 BOND = 20393.8363 ANGLE = 54214.9792 DIHED = 76320.7772 1-4 NB = 25331.6948 1-4 EEL = 341438.8602 VDWAALS = 231374.6897 EELEC = -2880657.8736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 80572.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644415.3821 EKtot = 488192.0592 EPtot = -2132607.4413 BOND = 20523.9293 ANGLE = 53905.9792 DIHED = 76199.6189 1-4 NB = 25338.3542 1-4 EEL = 341388.4389 VDWAALS = 230275.5486 EELEC = -2880239.3103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 80573.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644416.9595 EKtot = 487773.6874 EPtot = -2132190.6469 BOND = 20400.2676 ANGLE = 54303.0569 DIHED = 76251.7824 1-4 NB = 25256.6625 1-4 EEL = 341335.7824 VDWAALS = 230677.4611 EELEC = -2880415.6598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 80574.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644416.2776 EKtot = 488077.6792 EPtot = -2132493.9568 BOND = 20232.4620 ANGLE = 54321.1589 DIHED = 76033.6172 1-4 NB = 25311.7552 1-4 EEL = 341235.1939 VDWAALS = 228848.7866 EELEC = -2878476.9306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 80575.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644414.7544 EKtot = 488291.4189 EPtot = -2132706.1734 BOND = 20467.0365 ANGLE = 54279.5676 DIHED = 76316.1630 1-4 NB = 25247.0406 1-4 EEL = 341155.1799 VDWAALS = 229770.6807 EELEC = -2879941.8416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 80576.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644419.9574 EKtot = 487486.3247 EPtot = -2131906.2821 BOND = 20359.4893 ANGLE = 54302.0334 DIHED = 76385.8750 1-4 NB = 25121.0197 1-4 EEL = 341039.4265 VDWAALS = 230424.5605 EELEC = -2879538.6865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 80577.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644420.1264 EKtot = 488546.8870 EPtot = -2132967.0135 BOND = 20441.7821 ANGLE = 54288.3721 DIHED = 76299.2693 1-4 NB = 25326.2228 1-4 EEL = 341269.6751 VDWAALS = 229299.1561 EELEC = -2879891.4909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 80578.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644414.5439 EKtot = 487596.0166 EPtot = -2132010.5605 BOND = 20560.2613 ANGLE = 54649.5680 DIHED = 76243.1338 1-4 NB = 25209.4650 1-4 EEL = 341183.2108 VDWAALS = 230075.1695 EELEC = -2879931.3689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 80579.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644417.4152 EKtot = 488311.7810 EPtot = -2132729.1963 BOND = 20468.7944 ANGLE = 54085.5918 DIHED = 76177.4752 1-4 NB = 25297.5155 1-4 EEL = 341424.5186 VDWAALS = 229691.6224 EELEC = -2879874.7143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 80580.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644410.6329 EKtot = 487603.8975 EPtot = -2132014.5303 BOND = 20534.4687 ANGLE = 54439.6593 DIHED = 76042.1547 1-4 NB = 25199.5778 1-4 EEL = 341391.8874 VDWAALS = 230448.5749 EELEC = -2880070.8532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 80581.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644411.4418 EKtot = 488302.9645 EPtot = -2132714.4063 BOND = 20632.9737 ANGLE = 54399.8040 DIHED = 76317.1023 1-4 NB = 25326.6729 1-4 EEL = 341186.2922 VDWAALS = 231574.9463 EELEC = -2882152.1976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 80582.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644416.1252 EKtot = 488143.4437 EPtot = -2132559.5689 BOND = 20463.2924 ANGLE = 54160.6022 DIHED = 76291.1507 1-4 NB = 25261.2480 1-4 EEL = 341435.8953 VDWAALS = 230914.1993 EELEC = -2881085.9567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 80583.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644415.1436 EKtot = 488302.9613 EPtot = -2132718.1049 BOND = 20444.6649 ANGLE = 54431.1117 DIHED = 76136.3208 1-4 NB = 25306.4812 1-4 EEL = 341298.2326 VDWAALS = 230030.0696 EELEC = -2880364.9858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 80584.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644414.9272 EKtot = 488049.9529 EPtot = -2132464.8801 BOND = 20394.3183 ANGLE = 54285.6377 DIHED = 76358.9140 1-4 NB = 25259.1474 1-4 EEL = 341426.7400 VDWAALS = 230472.7067 EELEC = -2880662.3442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 80585.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644415.7879 EKtot = 487771.6823 EPtot = -2132187.4701 BOND = 20410.0775 ANGLE = 54299.9512 DIHED = 76314.7550 1-4 NB = 25176.7029 1-4 EEL = 341171.4061 VDWAALS = 230860.3605 EELEC = -2880420.7234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 80586.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644413.1528 EKtot = 488159.5611 EPtot = -2132572.7139 BOND = 20555.7786 ANGLE = 54237.8457 DIHED = 76166.7451 1-4 NB = 25273.2825 1-4 EEL = 341357.3818 VDWAALS = 229963.9684 EELEC = -2880127.7160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 80587.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644414.3987 EKtot = 487764.4036 EPtot = -2132178.8023 BOND = 20559.3128 ANGLE = 54313.0442 DIHED = 76138.8692 1-4 NB = 25226.7665 1-4 EEL = 341495.3664 VDWAALS = 229529.7851 EELEC = -2879441.9465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 80588.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644423.7661 EKtot = 488240.3564 EPtot = -2132664.1225 BOND = 20395.1429 ANGLE = 54060.3479 DIHED = 76327.9256 1-4 NB = 25258.9384 1-4 EEL = 341428.4632 VDWAALS = 231772.1557 EELEC = -2881907.0962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 80589.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644412.1600 EKtot = 487644.0999 EPtot = -2132056.2599 BOND = 20541.3141 ANGLE = 54326.8748 DIHED = 76236.4948 1-4 NB = 25246.8463 1-4 EEL = 341540.0137 VDWAALS = 229629.2922 EELEC = -2879577.0959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 80590.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644420.0657 EKtot = 487793.8677 EPtot = -2132213.9334 BOND = 20425.8311 ANGLE = 54158.3687 DIHED = 76108.2447 1-4 NB = 25251.9974 1-4 EEL = 341638.7910 VDWAALS = 229122.6334 EELEC = -2878919.7996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 80591.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644419.0213 EKtot = 487551.0700 EPtot = -2131970.0913 BOND = 20496.4529 ANGLE = 54392.0026 DIHED = 76245.1077 1-4 NB = 25210.6352 1-4 EEL = 341049.3056 VDWAALS = 230295.2326 EELEC = -2879658.8280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 80592.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644416.2447 EKtot = 488276.9494 EPtot = -2132693.1941 BOND = 20386.9914 ANGLE = 54330.3476 DIHED = 76179.5357 1-4 NB = 25201.9251 1-4 EEL = 341648.3254 VDWAALS = 230080.9031 EELEC = -2880521.2222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 80593.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644419.7698 EKtot = 487844.6932 EPtot = -2132264.4630 BOND = 20287.2015 ANGLE = 54352.8905 DIHED = 76130.5824 1-4 NB = 25291.1370 1-4 EEL = 341330.8734 VDWAALS = 229524.2483 EELEC = -2879181.3962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 80594.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644414.6354 EKtot = 488261.5270 EPtot = -2132676.1624 BOND = 20569.0144 ANGLE = 54117.2669 DIHED = 76291.2383 1-4 NB = 25290.8372 1-4 EEL = 341360.7663 VDWAALS = 231567.6366 EELEC = -2881872.9222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 80595.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644420.9963 EKtot = 488514.1254 EPtot = -2132935.1218 BOND = 20315.1537 ANGLE = 54226.2898 DIHED = 76098.3004 1-4 NB = 25281.4745 1-4 EEL = 341653.0986 VDWAALS = 231622.0822 EELEC = -2882131.5209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 80596.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644414.4269 EKtot = 488173.2933 EPtot = -2132587.7202 BOND = 20338.2443 ANGLE = 54484.9697 DIHED = 76169.4640 1-4 NB = 25221.6960 1-4 EEL = 341402.6796 VDWAALS = 230892.1503 EELEC = -2881096.9240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 80597.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644412.2572 EKtot = 488197.3992 EPtot = -2132609.6564 BOND = 20520.5485 ANGLE = 54328.3828 DIHED = 76280.2769 1-4 NB = 25373.4804 1-4 EEL = 341583.2270 VDWAALS = 230818.3329 EELEC = -2881513.9049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 80598.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644415.7282 EKtot = 487941.3202 EPtot = -2132357.0484 BOND = 20562.2464 ANGLE = 54371.0688 DIHED = 76050.4589 1-4 NB = 25215.0704 1-4 EEL = 341310.7090 VDWAALS = 230219.5285 EELEC = -2880086.1305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 80599.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644423.1647 EKtot = 487957.7707 EPtot = -2132380.9353 BOND = 20516.3720 ANGLE = 54389.8849 DIHED = 76132.7081 1-4 NB = 25264.3252 1-4 EEL = 341349.6746 VDWAALS = 230651.0055 EELEC = -2880684.9056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 80600.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644420.1892 EKtot = 487777.8264 EPtot = -2132198.0156 BOND = 20394.2566 ANGLE = 54410.7453 DIHED = 76211.0726 1-4 NB = 25324.9008 1-4 EEL = 341066.1710 VDWAALS = 231244.3902 EELEC = -2880849.5522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 80601.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644418.4006 EKtot = 487777.1116 EPtot = -2132195.5122 BOND = 20289.9347 ANGLE = 54337.2059 DIHED = 76183.2200 1-4 NB = 25279.6292 1-4 EEL = 341231.7148 VDWAALS = 230853.9072 EELEC = -2880371.1240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 80602.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644416.9182 EKtot = 487542.1489 EPtot = -2131959.0671 BOND = 20169.5326 ANGLE = 53965.0859 DIHED = 76333.3074 1-4 NB = 25279.2220 1-4 EEL = 341562.0373 VDWAALS = 229915.4737 EELEC = -2879183.7259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 80603.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644419.1758 EKtot = 487929.7679 EPtot = -2132348.9437 BOND = 20489.0335 ANGLE = 54123.7304 DIHED = 76322.7232 1-4 NB = 25175.7683 1-4 EEL = 340904.8881 VDWAALS = 229328.7514 EELEC = -2878693.8386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 80604.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644417.8914 EKtot = 488310.7681 EPtot = -2132728.6594 BOND = 20388.8857 ANGLE = 54133.2801 DIHED = 76138.0975 1-4 NB = 25227.6177 1-4 EEL = 341160.8363 VDWAALS = 231096.6945 EELEC = -2880874.0712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 80605.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644412.8380 EKtot = 488069.8483 EPtot = -2132482.6863 BOND = 20571.0842 ANGLE = 54512.6283 DIHED = 76195.0458 1-4 NB = 25319.6820 1-4 EEL = 341103.8458 VDWAALS = 230638.7053 EELEC = -2880823.6777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 80606.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644413.3640 EKtot = 487462.8105 EPtot = -2131876.1745 BOND = 20422.4660 ANGLE = 54252.3549 DIHED = 76360.1965 1-4 NB = 25211.6551 1-4 EEL = 341488.8245 VDWAALS = 230565.8887 EELEC = -2880177.5601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 80607.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644414.4655 EKtot = 488354.2557 EPtot = -2132768.7212 BOND = 20483.1401 ANGLE = 54170.2546 DIHED = 76101.5671 1-4 NB = 25240.4600 1-4 EEL = 341394.2801 VDWAALS = 231455.0299 EELEC = -2881613.4531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 80608.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644412.3681 EKtot = 487154.2787 EPtot = -2131566.6468 BOND = 20502.6806 ANGLE = 54624.2148 DIHED = 76327.8175 1-4 NB = 25190.6835 1-4 EEL = 341162.0526 VDWAALS = 230406.6492 EELEC = -2879780.7449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 80609.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644421.9943 EKtot = 487790.2375 EPtot = -2132212.2318 BOND = 20412.1288 ANGLE = 53938.4906 DIHED = 76283.1058 1-4 NB = 25276.1562 1-4 EEL = 341308.1864 VDWAALS = 230879.9321 EELEC = -2880310.2316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 80610.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644418.3254 EKtot = 487024.5602 EPtot = -2131442.8855 BOND = 20393.4419 ANGLE = 53947.4579 DIHED = 76255.8113 1-4 NB = 25288.0803 1-4 EEL = 341370.1891 VDWAALS = 230109.3852 EELEC = -2878807.2512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 80611.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644415.4689 EKtot = 487755.2380 EPtot = -2132170.7069 BOND = 20300.3988 ANGLE = 54399.9754 DIHED = 76181.6635 1-4 NB = 25233.0898 1-4 EEL = 341279.7909 VDWAALS = 230504.7382 EELEC = -2880070.3634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 80612.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644415.8091 EKtot = 487502.0209 EPtot = -2131917.8300 BOND = 20464.7937 ANGLE = 54146.8115 DIHED = 76214.2327 1-4 NB = 25286.5628 1-4 EEL = 341417.1321 VDWAALS = 232183.2059 EELEC = -2881630.5687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 80613.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644412.1919 EKtot = 488191.8690 EPtot = -2132604.0609 BOND = 20570.2971 ANGLE = 54489.1839 DIHED = 76305.3383 1-4 NB = 25221.1582 1-4 EEL = 341016.2934 VDWAALS = 230878.3028 EELEC = -2881084.6345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 80614.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644413.4915 EKtot = 487896.9721 EPtot = -2132310.4636 BOND = 20599.9881 ANGLE = 54880.9423 DIHED = 76112.1459 1-4 NB = 25296.2701 1-4 EEL = 340855.6947 VDWAALS = 230490.1938 EELEC = -2880545.6985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 80615.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644415.0061 EKtot = 487911.7767 EPtot = -2132326.7828 BOND = 20632.6675 ANGLE = 54422.8239 DIHED = 76043.8216 1-4 NB = 25327.3187 1-4 EEL = 341331.1580 VDWAALS = 230240.6871 EELEC = -2880325.2596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 80616.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644422.5126 EKtot = 488244.7956 EPtot = -2132667.3082 BOND = 20480.8591 ANGLE = 54216.4503 DIHED = 76202.2023 1-4 NB = 25169.8090 1-4 EEL = 341229.2357 VDWAALS = 230669.5102 EELEC = -2880635.3748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 80617.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644414.4593 EKtot = 488042.1552 EPtot = -2132456.6145 BOND = 20546.3779 ANGLE = 54553.4209 DIHED = 76118.9115 1-4 NB = 25198.3465 1-4 EEL = 340987.6307 VDWAALS = 230674.3936 EELEC = -2880535.6957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 80618.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644413.8342 EKtot = 487912.8000 EPtot = -2132326.6342 BOND = 20427.4963 ANGLE = 54110.9126 DIHED = 76183.1042 1-4 NB = 25359.5891 1-4 EEL = 341431.1123 VDWAALS = 230814.2727 EELEC = -2880653.1214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 80619.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644419.5512 EKtot = 488585.7148 EPtot = -2133005.2660 BOND = 20402.0515 ANGLE = 54311.9307 DIHED = 76303.6132 1-4 NB = 25198.1646 1-4 EEL = 340901.1915 VDWAALS = 231014.1532 EELEC = -2881136.3706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 80620.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644413.9591 EKtot = 487563.5013 EPtot = -2131977.4604 BOND = 20560.7495 ANGLE = 54505.0073 DIHED = 76100.6761 1-4 NB = 25195.3396 1-4 EEL = 341066.2560 VDWAALS = 231291.8395 EELEC = -2880697.3285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 80621.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644422.1104 EKtot = 488405.7064 EPtot = -2132827.8168 BOND = 20422.5663 ANGLE = 54353.7365 DIHED = 76215.7524 1-4 NB = 25090.4716 1-4 EEL = 341082.7488 VDWAALS = 231066.2506 EELEC = -2881059.3430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 80622.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644416.1191 EKtot = 487695.5715 EPtot = -2132111.6906 BOND = 20533.9226 ANGLE = 54235.4352 DIHED = 76391.0286 1-4 NB = 25241.3804 1-4 EEL = 341376.0779 VDWAALS = 231285.1457 EELEC = -2881174.6810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 80623.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644417.1705 EKtot = 488187.5035 EPtot = -2132604.6740 BOND = 20461.6594 ANGLE = 54171.7045 DIHED = 76285.8062 1-4 NB = 25338.3187 1-4 EEL = 341363.0646 VDWAALS = 230419.6937 EELEC = -2880644.9211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 80624.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644412.7066 EKtot = 487630.6790 EPtot = -2132043.3857 BOND = 20673.2362 ANGLE = 54493.9832 DIHED = 76211.7007 1-4 NB = 25232.6807 1-4 EEL = 341327.1892 VDWAALS = 229725.7555 EELEC = -2879707.9312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 80625.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644413.3931 EKtot = 488081.0113 EPtot = -2132494.4043 BOND = 20415.0828 ANGLE = 54556.8176 DIHED = 76221.4333 1-4 NB = 25151.7234 1-4 EEL = 341077.8200 VDWAALS = 230524.8052 EELEC = -2880442.0866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 80626.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644415.7770 EKtot = 488694.7614 EPtot = -2133110.5384 BOND = 20378.0667 ANGLE = 54244.0026 DIHED = 76455.4538 1-4 NB = 25300.0706 1-4 EEL = 341127.8559 VDWAALS = 230730.3216 EELEC = -2881346.3094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 80627.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644418.6377 EKtot = 488255.3854 EPtot = -2132674.0231 BOND = 20454.0737 ANGLE = 54397.4507 DIHED = 76281.0188 1-4 NB = 25250.1535 1-4 EEL = 341433.6501 VDWAALS = 231310.7628 EELEC = -2881801.1327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 80628.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644414.2156 EKtot = 487430.8417 EPtot = -2131845.0574 BOND = 20461.1315 ANGLE = 54361.0033 DIHED = 76216.7995 1-4 NB = 25194.6262 1-4 EEL = 341557.0027 VDWAALS = 231405.9121 EELEC = -2881041.5326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 80629.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644413.7677 EKtot = 487478.6349 EPtot = -2131892.4026 BOND = 20569.4107 ANGLE = 54091.1695 DIHED = 76146.2506 1-4 NB = 25300.2261 1-4 EEL = 341450.5399 VDWAALS = 229599.5080 EELEC = -2879049.5074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 80630.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644418.2133 EKtot = 487757.3935 EPtot = -2132175.6068 BOND = 20500.8262 ANGLE = 54244.3176 DIHED = 76186.6483 1-4 NB = 25298.4891 1-4 EEL = 341252.8668 VDWAALS = 230305.8818 EELEC = -2879964.6366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 80631.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644411.0380 EKtot = 487179.6877 EPtot = -2131590.7257 BOND = 20557.3114 ANGLE = 54141.1291 DIHED = 76022.5360 1-4 NB = 25408.3354 1-4 EEL = 341424.4040 VDWAALS = 231428.3680 EELEC = -2880572.8095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 80632.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644419.0115 EKtot = 487548.4194 EPtot = -2131967.4309 BOND = 20268.9145 ANGLE = 54184.5591 DIHED = 76256.1425 1-4 NB = 25396.1134 1-4 EEL = 341654.4398 VDWAALS = 230412.2443 EELEC = -2880139.8445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 80633.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644422.7698 EKtot = 488137.1133 EPtot = -2132559.8832 BOND = 20575.1731 ANGLE = 54160.6841 DIHED = 75981.8715 1-4 NB = 25230.7554 1-4 EEL = 341319.3382 VDWAALS = 230928.0897 EELEC = -2880755.7951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 80634.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644412.8144 EKtot = 487231.8252 EPtot = -2131644.6396 BOND = 20797.3361 ANGLE = 54211.0542 DIHED = 76305.2341 1-4 NB = 25197.1735 1-4 EEL = 341140.4959 VDWAALS = 229995.0506 EELEC = -2879290.9840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 80635.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644410.1839 EKtot = 488057.3354 EPtot = -2132467.5194 BOND = 20552.8417 ANGLE = 54379.4629 DIHED = 76298.5054 1-4 NB = 25359.1983 1-4 EEL = 340910.8937 VDWAALS = 230373.2054 EELEC = -2880341.6267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 80636.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644413.1722 EKtot = 488029.3590 EPtot = -2132442.5312 BOND = 20619.3432 ANGLE = 54088.9793 DIHED = 76244.1063 1-4 NB = 25225.6983 1-4 EEL = 341347.4152 VDWAALS = 231620.6718 EELEC = -2881588.7454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 80637.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644409.6703 EKtot = 488036.9302 EPtot = -2132446.6006 BOND = 20376.0853 ANGLE = 54269.7967 DIHED = 76168.3758 1-4 NB = 25326.4020 1-4 EEL = 341150.3017 VDWAALS = 230474.4941 EELEC = -2880212.0561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 80638.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644413.9316 EKtot = 488266.9827 EPtot = -2132680.9143 BOND = 20344.4159 ANGLE = 54581.5574 DIHED = 76172.2629 1-4 NB = 25119.4865 1-4 EEL = 341203.6760 VDWAALS = 230534.4036 EELEC = -2880636.7167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 80639.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644416.4632 EKtot = 487842.4074 EPtot = -2132258.8706 BOND = 20531.4537 ANGLE = 54490.5512 DIHED = 76085.6773 1-4 NB = 25237.2127 1-4 EEL = 341298.9604 VDWAALS = 231206.9671 EELEC = -2881109.6929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 80640.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644418.3042 EKtot = 487493.9164 EPtot = -2131912.2206 BOND = 20376.5723 ANGLE = 54270.8482 DIHED = 76163.9672 1-4 NB = 25382.4457 1-4 EEL = 341244.7067 VDWAALS = 229843.2573 EELEC = -2879194.0180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 80641.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644418.7869 EKtot = 488134.9213 EPtot = -2132553.7082 BOND = 20451.8454 ANGLE = 54432.0532 DIHED = 76205.4423 1-4 NB = 25178.2950 1-4 EEL = 341155.6597 VDWAALS = 229956.5890 EELEC = -2879933.5929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 80642.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644417.0537 EKtot = 487682.4937 EPtot = -2132099.5474 BOND = 20403.1763 ANGLE = 54432.2224 DIHED = 76180.3124 1-4 NB = 25245.5391 1-4 EEL = 341405.7629 VDWAALS = 230532.3548 EELEC = -2880298.9153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 80643.000 TEMP(K) = 318.18 PRESS = 0.0 Etot = -1644413.9886 EKtot = 486723.3331 EPtot = -2131137.3217 BOND = 20320.9485 ANGLE = 54687.4808 DIHED = 76302.0405 1-4 NB = 25338.9618 1-4 EEL = 341498.0740 VDWAALS = 230743.9037 EELEC = -2880028.7311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 80644.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644419.0759 EKtot = 487413.0735 EPtot = -2131832.1494 BOND = 20264.3965 ANGLE = 54135.9275 DIHED = 76261.5199 1-4 NB = 25319.7971 1-4 EEL = 341637.1516 VDWAALS = 229708.3440 EELEC = -2879159.2860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 80645.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644409.6805 EKtot = 487336.0250 EPtot = -2131745.7055 BOND = 20654.2133 ANGLE = 54286.4761 DIHED = 76094.0810 1-4 NB = 25226.7464 1-4 EEL = 341351.7191 VDWAALS = 230896.0669 EELEC = -2880255.0083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 80646.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644413.5051 EKtot = 487253.1744 EPtot = -2131666.6796 BOND = 20515.7273 ANGLE = 54250.2168 DIHED = 75972.1657 1-4 NB = 25364.5031 1-4 EEL = 341447.6795 VDWAALS = 230570.4002 EELEC = -2879787.3722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 80647.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644411.7585 EKtot = 487579.5089 EPtot = -2131991.2674 BOND = 20363.6761 ANGLE = 54375.3922 DIHED = 76321.7368 1-4 NB = 25308.9804 1-4 EEL = 341482.9335 VDWAALS = 230820.1222 EELEC = -2880664.1087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 80648.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644414.2826 EKtot = 487867.1369 EPtot = -2132281.4195 BOND = 20306.5318 ANGLE = 54449.2857 DIHED = 76193.6687 1-4 NB = 25340.8683 1-4 EEL = 341376.9217 VDWAALS = 230648.4290 EELEC = -2880597.1247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 80649.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644412.0615 EKtot = 487436.1993 EPtot = -2131848.2608 BOND = 20510.2891 ANGLE = 54532.8100 DIHED = 76232.9726 1-4 NB = 25225.4294 1-4 EEL = 341290.3183 VDWAALS = 229771.8105 EELEC = -2879411.8908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 80650.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644415.1502 EKtot = 488619.8783 EPtot = -2133035.0285 BOND = 20640.6626 ANGLE = 54241.7911 DIHED = 76043.5256 1-4 NB = 25284.8258 1-4 EEL = 341188.5670 VDWAALS = 230103.8323 EELEC = -2880538.2331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 80651.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644414.2286 EKtot = 487745.6751 EPtot = -2132159.9037 BOND = 20536.3833 ANGLE = 54504.6843 DIHED = 76181.9123 1-4 NB = 25356.1559 1-4 EEL = 341624.7390 VDWAALS = 230779.1146 EELEC = -2881142.8932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 80652.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644413.6777 EKtot = 487470.6791 EPtot = -2131884.3568 BOND = 20485.3565 ANGLE = 54154.8175 DIHED = 76259.7873 1-4 NB = 25355.4933 1-4 EEL = 341525.1499 VDWAALS = 230340.6222 EELEC = -2880005.5836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 80653.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644421.0481 EKtot = 488601.3455 EPtot = -2133022.3937 BOND = 20439.6322 ANGLE = 54173.5668 DIHED = 76123.2538 1-4 NB = 25220.5818 1-4 EEL = 341150.8705 VDWAALS = 231351.7361 EELEC = -2881482.0348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 80654.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644419.8793 EKtot = 487845.9716 EPtot = -2132265.8510 BOND = 20393.7388 ANGLE = 54135.5901 DIHED = 76241.9589 1-4 NB = 25456.0050 1-4 EEL = 341618.1341 VDWAALS = 230977.3414 EELEC = -2881088.6193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 80655.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644412.8259 EKtot = 488391.1081 EPtot = -2132803.9339 BOND = 20666.3378 ANGLE = 54096.7049 DIHED = 76150.1913 1-4 NB = 25308.4208 1-4 EEL = 341257.6598 VDWAALS = 231561.3778 EELEC = -2881844.6263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 80656.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644411.9924 EKtot = 487349.4727 EPtot = -2131761.4651 BOND = 20624.2912 ANGLE = 54205.1733 DIHED = 76147.9169 1-4 NB = 25254.6224 1-4 EEL = 341327.2885 VDWAALS = 230223.9396 EELEC = -2879544.6969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 80657.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644409.9620 EKtot = 488361.7308 EPtot = -2132771.6928 BOND = 20374.6729 ANGLE = 54463.0544 DIHED = 76198.7834 1-4 NB = 25298.7725 1-4 EEL = 341479.3863 VDWAALS = 231273.3569 EELEC = -2881859.7192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 80658.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644411.4976 EKtot = 488338.7497 EPtot = -2132750.2473 BOND = 20558.9623 ANGLE = 54209.5141 DIHED = 76344.9270 1-4 NB = 25266.4047 1-4 EEL = 341364.2240 VDWAALS = 230200.8035 EELEC = -2880695.0828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 80659.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644414.4147 EKtot = 488526.8633 EPtot = -2132941.2779 BOND = 20365.3572 ANGLE = 54437.8858 DIHED = 76318.2211 1-4 NB = 25166.2284 1-4 EEL = 341188.6553 VDWAALS = 230413.9017 EELEC = -2880831.5274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 80660.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644421.0555 EKtot = 488529.0001 EPtot = -2132950.0556 BOND = 20518.3438 ANGLE = 54437.8382 DIHED = 76317.8643 1-4 NB = 25181.1219 1-4 EEL = 341218.3522 VDWAALS = 229552.3704 EELEC = -2880175.9464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 80661.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644415.8185 EKtot = 487428.1533 EPtot = -2131843.9718 BOND = 20639.4895 ANGLE = 54322.1835 DIHED = 76179.1343 1-4 NB = 25207.5497 1-4 EEL = 341362.6695 VDWAALS = 229659.3302 EELEC = -2879214.3284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 80662.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644419.6818 EKtot = 487582.3797 EPtot = -2132002.0615 BOND = 20510.8807 ANGLE = 54402.1317 DIHED = 76387.6458 1-4 NB = 25372.2717 1-4 EEL = 341401.9091 VDWAALS = 231052.6984 EELEC = -2881129.5989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 80663.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644410.7897 EKtot = 488048.8096 EPtot = -2132459.5993 BOND = 20593.4867 ANGLE = 54392.7947 DIHED = 76152.9963 1-4 NB = 25277.5241 1-4 EEL = 341191.4613 VDWAALS = 231247.4724 EELEC = -2881315.3348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 80664.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644418.8464 EKtot = 487923.9776 EPtot = -2132342.8240 BOND = 20440.9817 ANGLE = 54453.8521 DIHED = 76109.0380 1-4 NB = 25251.0313 1-4 EEL = 341395.0774 VDWAALS = 230687.6461 EELEC = -2880680.4506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 80665.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644417.9020 EKtot = 487928.8112 EPtot = -2132346.7132 BOND = 20632.3776 ANGLE = 54488.9592 DIHED = 76121.9384 1-4 NB = 25296.0371 1-4 EEL = 341229.4982 VDWAALS = 231165.9760 EELEC = -2881281.4998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 80666.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644416.9547 EKtot = 487551.6806 EPtot = -2131968.6354 BOND = 20631.2378 ANGLE = 54434.7803 DIHED = 76280.6257 1-4 NB = 25419.8534 1-4 EEL = 341369.4134 VDWAALS = 230907.6743 EELEC = -2881012.2202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 80667.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644421.1787 EKtot = 488186.7152 EPtot = -2132607.8938 BOND = 20475.7942 ANGLE = 54580.5984 DIHED = 76213.3952 1-4 NB = 25303.5744 1-4 EEL = 341388.9873 VDWAALS = 229659.1018 EELEC = -2880229.3450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 80668.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644413.9353 EKtot = 488054.0861 EPtot = -2132468.0214 BOND = 20789.8762 ANGLE = 54484.2966 DIHED = 76261.1376 1-4 NB = 25226.0013 1-4 EEL = 341209.9493 VDWAALS = 231462.5682 EELEC = -2881901.8507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 80669.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644413.3761 EKtot = 487090.0625 EPtot = -2131503.4386 BOND = 20643.7827 ANGLE = 54720.5774 DIHED = 76348.9867 1-4 NB = 25351.6305 1-4 EEL = 341577.0995 VDWAALS = 230738.6202 EELEC = -2880884.1356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 80670.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644415.2890 EKtot = 487427.4266 EPtot = -2131842.7157 BOND = 20598.3273 ANGLE = 54526.3125 DIHED = 76379.5183 1-4 NB = 25193.4941 1-4 EEL = 341524.9479 VDWAALS = 230237.3711 EELEC = -2880302.6868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 80671.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644417.8574 EKtot = 487829.9591 EPtot = -2132247.8165 BOND = 20528.5757 ANGLE = 54418.9614 DIHED = 76262.2314 1-4 NB = 25241.3101 1-4 EEL = 341474.9040 VDWAALS = 231049.0650 EELEC = -2881222.8641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 80672.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644413.9595 EKtot = 487913.8698 EPtot = -2132327.8292 BOND = 20446.2302 ANGLE = 54672.8791 DIHED = 76348.4562 1-4 NB = 25168.5939 1-4 EEL = 341264.0047 VDWAALS = 229949.9922 EELEC = -2880177.9855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 80673.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644421.4016 EKtot = 488003.3881 EPtot = -2132424.7897 BOND = 20427.6828 ANGLE = 54490.1128 DIHED = 76117.2806 1-4 NB = 25154.5074 1-4 EEL = 341439.3113 VDWAALS = 231330.0875 EELEC = -2881383.7721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 80674.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644415.8737 EKtot = 488331.8457 EPtot = -2132747.7194 BOND = 20394.8989 ANGLE = 54448.8516 DIHED = 76189.2139 1-4 NB = 25167.9873 1-4 EEL = 341236.5434 VDWAALS = 229521.4511 EELEC = -2879706.6656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 80675.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644409.6236 EKtot = 487506.6604 EPtot = -2131916.2840 BOND = 20477.5270 ANGLE = 54588.6895 DIHED = 76299.7487 1-4 NB = 25342.8018 1-4 EEL = 341486.6076 VDWAALS = 229682.2531 EELEC = -2879793.9117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 80676.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644418.0023 EKtot = 488574.0816 EPtot = -2132992.0838 BOND = 20454.9627 ANGLE = 54053.3729 DIHED = 76023.9646 1-4 NB = 25330.4105 1-4 EEL = 341397.0965 VDWAALS = 230575.7005 EELEC = -2880827.5915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 80677.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644408.1685 EKtot = 487445.2780 EPtot = -2131853.4465 BOND = 20506.8803 ANGLE = 54430.4616 DIHED = 76224.1548 1-4 NB = 25261.3139 1-4 EEL = 341362.0782 VDWAALS = 229368.7283 EELEC = -2879007.0636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 80678.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644413.7885 EKtot = 487961.4745 EPtot = -2132375.2630 BOND = 20455.1587 ANGLE = 54086.2114 DIHED = 76343.4921 1-4 NB = 25222.4733 1-4 EEL = 341419.8986 VDWAALS = 231288.0396 EELEC = -2881190.5367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 80679.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644415.9044 EKtot = 488254.4987 EPtot = -2132670.4031 BOND = 20595.2705 ANGLE = 54191.2686 DIHED = 76239.5152 1-4 NB = 25133.7810 1-4 EEL = 341166.4371 VDWAALS = 231487.9759 EELEC = -2881484.6515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 80680.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644413.0822 EKtot = 487483.8812 EPtot = -2131896.9634 BOND = 20660.3302 ANGLE = 54484.4572 DIHED = 76308.8491 1-4 NB = 25210.2648 1-4 EEL = 341132.0533 VDWAALS = 230894.9767 EELEC = -2880587.8947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 80681.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644409.8682 EKtot = 487411.0434 EPtot = -2131820.9116 BOND = 20579.5532 ANGLE = 54451.0378 DIHED = 76272.9923 1-4 NB = 25160.7856 1-4 EEL = 341168.2748 VDWAALS = 231692.0764 EELEC = -2881145.6317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 80682.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644415.2954 EKtot = 487624.3831 EPtot = -2132039.6785 BOND = 20299.7659 ANGLE = 54722.1362 DIHED = 76016.0907 1-4 NB = 25179.4026 1-4 EEL = 341220.5269 VDWAALS = 230943.9820 EELEC = -2880421.5828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 80683.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644415.6903 EKtot = 487982.2021 EPtot = -2132397.8925 BOND = 20495.5456 ANGLE = 54318.4909 DIHED = 76191.8932 1-4 NB = 25358.1402 1-4 EEL = 341387.1920 VDWAALS = 230224.4739 EELEC = -2880373.6282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 80684.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644414.5593 EKtot = 487602.7019 EPtot = -2132017.2612 BOND = 20543.3336 ANGLE = 54431.6836 DIHED = 76012.0840 1-4 NB = 25222.2505 1-4 EEL = 341298.1746 VDWAALS = 231809.4710 EELEC = -2881334.2586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 80685.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644414.6284 EKtot = 488033.4643 EPtot = -2132448.0926 BOND = 20438.2487 ANGLE = 54354.9279 DIHED = 76231.7614 1-4 NB = 25425.5675 1-4 EEL = 341425.5161 VDWAALS = 230899.6407 EELEC = -2881223.7549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 80686.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644414.4506 EKtot = 488044.2675 EPtot = -2132458.7181 BOND = 20487.6080 ANGLE = 54616.5285 DIHED = 76186.6157 1-4 NB = 25244.6549 1-4 EEL = 341156.9329 VDWAALS = 231350.1608 EELEC = -2881501.2189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 80687.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644409.4305 EKtot = 487793.2282 EPtot = -2132202.6587 BOND = 20588.9964 ANGLE = 54686.2113 DIHED = 76285.1909 1-4 NB = 25146.3890 1-4 EEL = 340926.6204 VDWAALS = 230350.7701 EELEC = -2880186.8369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 80688.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644412.9009 EKtot = 488094.1285 EPtot = -2132507.0294 BOND = 20505.9902 ANGLE = 54254.0873 DIHED = 76088.7093 1-4 NB = 25364.1677 1-4 EEL = 341507.3656 VDWAALS = 231003.9029 EELEC = -2881231.2524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 80689.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644409.1492 EKtot = 487878.5053 EPtot = -2132287.6545 BOND = 20598.4900 ANGLE = 54391.7698 DIHED = 76375.2966 1-4 NB = 25361.6250 1-4 EEL = 341421.5300 VDWAALS = 230280.3668 EELEC = -2880716.7326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 80690.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644408.4374 EKtot = 487316.8452 EPtot = -2131725.2826 BOND = 20697.2740 ANGLE = 54325.7151 DIHED = 76239.8036 1-4 NB = 25272.5544 1-4 EEL = 341239.6924 VDWAALS = 232793.2213 EELEC = -2882293.5435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 80691.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644408.6441 EKtot = 487375.4483 EPtot = -2131784.0924 BOND = 20608.5244 ANGLE = 54552.1124 DIHED = 76105.7902 1-4 NB = 25309.0780 1-4 EEL = 341312.4646 VDWAALS = 230608.5976 EELEC = -2880280.6596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 80692.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644418.8382 EKtot = 487738.7372 EPtot = -2132157.5753 BOND = 20521.2443 ANGLE = 54059.4654 DIHED = 76025.1101 1-4 NB = 25358.5895 1-4 EEL = 341454.5120 VDWAALS = 231158.7090 EELEC = -2880735.2057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 80693.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644419.2073 EKtot = 488039.8465 EPtot = -2132459.0537 BOND = 20228.6823 ANGLE = 54124.0422 DIHED = 76354.9866 1-4 NB = 25398.3212 1-4 EEL = 341325.9364 VDWAALS = 230161.2424 EELEC = -2880052.2648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 80694.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644413.5040 EKtot = 488100.0467 EPtot = -2132513.5507 BOND = 20350.1059 ANGLE = 54547.1755 DIHED = 76275.0735 1-4 NB = 25281.2350 1-4 EEL = 341323.6282 VDWAALS = 231756.1239 EELEC = -2882046.8926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 80695.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644412.0662 EKtot = 488068.3293 EPtot = -2132480.3955 BOND = 20380.9374 ANGLE = 54381.4635 DIHED = 76280.4278 1-4 NB = 25256.5407 1-4 EEL = 341307.2253 VDWAALS = 232483.5554 EELEC = -2882570.5456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 80696.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644414.7057 EKtot = 488120.7444 EPtot = -2132535.4501 BOND = 20418.3035 ANGLE = 54350.4923 DIHED = 76125.1863 1-4 NB = 25297.1397 1-4 EEL = 341456.8287 VDWAALS = 231182.7483 EELEC = -2881366.1489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 80697.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644412.6289 EKtot = 487901.9638 EPtot = -2132314.5928 BOND = 20465.1732 ANGLE = 54493.5887 DIHED = 76249.0930 1-4 NB = 25344.0123 1-4 EEL = 341239.4445 VDWAALS = 230645.9654 EELEC = -2880751.8698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 80698.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644412.1830 EKtot = 488268.2072 EPtot = -2132680.3902 BOND = 20435.8082 ANGLE = 54448.5830 DIHED = 76202.4029 1-4 NB = 25426.3458 1-4 EEL = 341482.2815 VDWAALS = 231226.6095 EELEC = -2881902.4211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 80699.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644408.6780 EKtot = 487583.2211 EPtot = -2131991.8991 BOND = 20594.8262 ANGLE = 54300.8349 DIHED = 76203.5918 1-4 NB = 25316.1321 1-4 EEL = 341270.5109 VDWAALS = 229455.1286 EELEC = -2879132.9237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 80700.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644412.6888 EKtot = 488128.7195 EPtot = -2132541.4083 BOND = 20527.7357 ANGLE = 54189.8755 DIHED = 76243.1441 1-4 NB = 25295.3601 1-4 EEL = 341299.4776 VDWAALS = 231543.1071 EELEC = -2881640.1084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 80701.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644412.8281 EKtot = 488024.8784 EPtot = -2132437.7065 BOND = 20426.6604 ANGLE = 54237.8693 DIHED = 76138.0030 1-4 NB = 25279.9068 1-4 EEL = 341915.2843 VDWAALS = 232101.0042 EELEC = -2882536.4344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 80702.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644412.3762 EKtot = 488198.9148 EPtot = -2132611.2909 BOND = 20568.4866 ANGLE = 54275.5196 DIHED = 76154.2533 1-4 NB = 25241.4340 1-4 EEL = 341307.3982 VDWAALS = 229900.9480 EELEC = -2880059.3306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 80703.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644413.0882 EKtot = 487069.1611 EPtot = -2131482.2492 BOND = 20863.6405 ANGLE = 54411.7865 DIHED = 76225.5138 1-4 NB = 25124.6697 1-4 EEL = 341168.8441 VDWAALS = 230489.1935 EELEC = -2879765.8974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 80704.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644420.2431 EKtot = 487973.3681 EPtot = -2132393.6112 BOND = 20579.3557 ANGLE = 54598.1980 DIHED = 76194.0636 1-4 NB = 25084.0720 1-4 EEL = 341178.5522 VDWAALS = 230053.8103 EELEC = -2880081.6630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 80705.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644418.2561 EKtot = 487119.9683 EPtot = -2131538.2244 BOND = 20490.2849 ANGLE = 54508.8291 DIHED = 76278.8788 1-4 NB = 25220.5315 1-4 EEL = 341325.1659 VDWAALS = 229422.1129 EELEC = -2878784.0275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 80706.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644415.7976 EKtot = 487760.1839 EPtot = -2132175.9816 BOND = 20579.3424 ANGLE = 54460.1277 DIHED = 76362.2633 1-4 NB = 25317.6223 1-4 EEL = 341400.9492 VDWAALS = 230349.5723 EELEC = -2880645.8587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 80707.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644417.0746 EKtot = 487564.8780 EPtot = -2131981.9526 BOND = 20511.7078 ANGLE = 54350.8044 DIHED = 76276.1221 1-4 NB = 25320.0559 1-4 EEL = 341347.7766 VDWAALS = 231953.8183 EELEC = -2881742.2378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 80708.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644411.1577 EKtot = 488267.7078 EPtot = -2132678.8655 BOND = 20535.8078 ANGLE = 54500.1805 DIHED = 76386.6403 1-4 NB = 25127.3355 1-4 EEL = 341279.4416 VDWAALS = 231507.6273 EELEC = -2882015.8985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 80709.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644408.0075 EKtot = 488188.2866 EPtot = -2132596.2941 BOND = 20546.7650 ANGLE = 54499.5055 DIHED = 76230.6547 1-4 NB = 25191.2064 1-4 EEL = 341221.0310 VDWAALS = 230969.2385 EELEC = -2881254.6951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 80710.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644420.3373 EKtot = 488301.0468 EPtot = -2132721.3841 BOND = 20485.7320 ANGLE = 54014.1940 DIHED = 76215.7625 1-4 NB = 25233.6236 1-4 EEL = 341400.5285 VDWAALS = 231397.5525 EELEC = -2881468.7771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 80711.000 TEMP(K) = 317.99 PRESS = 0.0 Etot = -1644407.1473 EKtot = 486435.1673 EPtot = -2130842.3146 BOND = 20804.6135 ANGLE = 54220.1219 DIHED = 76237.9273 1-4 NB = 25178.2928 1-4 EEL = 341431.5323 VDWAALS = 230712.4753 EELEC = -2879427.2776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 80712.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644414.3535 EKtot = 488464.1124 EPtot = -2132878.4659 BOND = 20623.5435 ANGLE = 54319.2024 DIHED = 76294.9210 1-4 NB = 25223.3400 1-4 EEL = 341392.3870 VDWAALS = 230494.7574 EELEC = -2881226.6171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 80713.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644412.0520 EKtot = 487178.6255 EPtot = -2131590.6775 BOND = 20722.1703 ANGLE = 54459.2212 DIHED = 76145.0511 1-4 NB = 25308.6490 1-4 EEL = 341152.3965 VDWAALS = 229668.7712 EELEC = -2879046.9368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 80714.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644417.5329 EKtot = 488174.1952 EPtot = -2132591.7281 BOND = 20398.4838 ANGLE = 54218.9502 DIHED = 76174.1482 1-4 NB = 25383.3422 1-4 EEL = 341520.9704 VDWAALS = 230145.1798 EELEC = -2880432.8027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 80715.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644413.6125 EKtot = 487547.0342 EPtot = -2131960.6467 BOND = 20326.3787 ANGLE = 54142.6020 DIHED = 76081.0517 1-4 NB = 25234.1138 1-4 EEL = 341505.4268 VDWAALS = 229017.9479 EELEC = -2878268.1677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 80716.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644411.8575 EKtot = 487740.0265 EPtot = -2132151.8839 BOND = 20325.4141 ANGLE = 54482.1691 DIHED = 76238.4376 1-4 NB = 25219.0785 1-4 EEL = 341403.0784 VDWAALS = 231022.0592 EELEC = -2880842.1209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 80717.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644415.3276 EKtot = 487632.9503 EPtot = -2132048.2779 BOND = 20254.5742 ANGLE = 54426.2482 DIHED = 76216.3325 1-4 NB = 25189.1015 1-4 EEL = 341323.6242 VDWAALS = 230108.0309 EELEC = -2879566.1894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 80718.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644418.3563 EKtot = 488573.2671 EPtot = -2132991.6234 BOND = 20415.7055 ANGLE = 54147.5053 DIHED = 76244.8113 1-4 NB = 25192.8613 1-4 EEL = 341124.7030 VDWAALS = 231056.4380 EELEC = -2881173.6478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 80719.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644413.5927 EKtot = 487837.1919 EPtot = -2132250.7846 BOND = 20451.5511 ANGLE = 53974.4853 DIHED = 76162.8532 1-4 NB = 25250.4749 1-4 EEL = 341393.4787 VDWAALS = 230101.4893 EELEC = -2879585.1171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 80720.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644411.9887 EKtot = 487262.4283 EPtot = -2131674.4170 BOND = 20284.0337 ANGLE = 54636.2613 DIHED = 76126.1981 1-4 NB = 25119.1174 1-4 EEL = 341388.5091 VDWAALS = 229760.4410 EELEC = -2878988.9777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 80721.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644413.2718 EKtot = 488205.5025 EPtot = -2132618.7743 BOND = 20362.0945 ANGLE = 54388.8999 DIHED = 75999.5787 1-4 NB = 25320.1803 1-4 EEL = 341396.9608 VDWAALS = 231112.0907 EELEC = -2881198.5791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 80722.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644414.4502 EKtot = 487878.9273 EPtot = -2132293.3774 BOND = 20297.0513 ANGLE = 54362.1924 DIHED = 76216.9298 1-4 NB = 25266.9044 1-4 EEL = 341381.7633 VDWAALS = 231505.0666 EELEC = -2881323.2853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 80723.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644409.9929 EKtot = 488073.6644 EPtot = -2132483.6573 BOND = 20411.7402 ANGLE = 54220.1658 DIHED = 76113.9151 1-4 NB = 25242.7054 1-4 EEL = 341430.4495 VDWAALS = 230589.1418 EELEC = -2880491.7751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 80724.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644411.5271 EKtot = 488260.6276 EPtot = -2132672.1547 BOND = 20542.6343 ANGLE = 53956.6603 DIHED = 76289.7634 1-4 NB = 25262.0479 1-4 EEL = 341378.3706 VDWAALS = 231831.0278 EELEC = -2881932.6590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 80725.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644411.4402 EKtot = 488435.4026 EPtot = -2132846.8428 BOND = 20393.4327 ANGLE = 54241.3585 DIHED = 76181.3743 1-4 NB = 25301.2202 1-4 EEL = 341523.8275 VDWAALS = 230287.7791 EELEC = -2880775.8350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 80726.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644407.5380 EKtot = 487520.9665 EPtot = -2131928.5045 BOND = 20516.3287 ANGLE = 54527.1733 DIHED = 76319.4488 1-4 NB = 25296.8466 1-4 EEL = 341599.0682 VDWAALS = 231734.2594 EELEC = -2881921.6294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 80727.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644411.2629 EKtot = 488106.1308 EPtot = -2132517.3937 BOND = 20320.1971 ANGLE = 54397.5936 DIHED = 76172.7467 1-4 NB = 25253.2080 1-4 EEL = 341231.1526 VDWAALS = 230662.5453 EELEC = -2880554.8370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 80728.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644407.6843 EKtot = 487039.6826 EPtot = -2131447.3668 BOND = 20557.0909 ANGLE = 54302.0752 DIHED = 76264.2835 1-4 NB = 25221.4673 1-4 EEL = 341365.2049 VDWAALS = 228803.9915 EELEC = -2877961.4801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 80729.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644412.0487 EKtot = 488052.1212 EPtot = -2132464.1700 BOND = 20438.8190 ANGLE = 53987.6889 DIHED = 76011.2650 1-4 NB = 25321.4798 1-4 EEL = 341677.2276 VDWAALS = 231073.3954 EELEC = -2880974.0457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 80730.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644410.2178 EKtot = 488622.2759 EPtot = -2133032.4937 BOND = 20715.2806 ANGLE = 53964.0042 DIHED = 76193.4017 1-4 NB = 25150.8928 1-4 EEL = 341224.1478 VDWAALS = 231407.8171 EELEC = -2881688.0379 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) = 80731.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644411.3054 EKtot = 488252.5667 EPtot = -2132663.8721 BOND = 20367.6719 ANGLE = 54076.5526 DIHED = 76299.7956 1-4 NB = 25207.4618 1-4 EEL = 341424.7018 VDWAALS = 230444.3090 EELEC = -2880484.3648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 80732.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644415.6142 EKtot = 488258.9761 EPtot = -2132674.5904 BOND = 20230.7334 ANGLE = 53995.6524 DIHED = 76234.5487 1-4 NB = 25255.2827 1-4 EEL = 341367.5496 VDWAALS = 230846.9693 EELEC = -2880605.3265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 80733.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644409.4185 EKtot = 487169.6139 EPtot = -2131579.0324 BOND = 20400.6174 ANGLE = 54401.4764 DIHED = 76232.6772 1-4 NB = 25478.4224 1-4 EEL = 341554.9182 VDWAALS = 230015.4205 EELEC = -2879662.5646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 80734.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644411.4666 EKtot = 488343.3511 EPtot = -2132754.8177 BOND = 20357.2315 ANGLE = 54400.0257 DIHED = 76261.4189 1-4 NB = 25168.8319 1-4 EEL = 341269.6303 VDWAALS = 231227.6820 EELEC = -2881439.6380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 80735.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644413.1199 EKtot = 488066.4666 EPtot = -2132479.5865 BOND = 20631.2337 ANGLE = 54099.4561 DIHED = 76167.7162 1-4 NB = 25218.8733 1-4 EEL = 341409.5809 VDWAALS = 230941.5989 EELEC = -2880948.0456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 80736.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644411.9391 EKtot = 487509.2898 EPtot = -2131921.2289 BOND = 20261.6679 ANGLE = 54467.5572 DIHED = 76212.1915 1-4 NB = 25431.1233 1-4 EEL = 341508.1752 VDWAALS = 229817.9062 EELEC = -2879619.8503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 80737.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644412.4657 EKtot = 487720.7122 EPtot = -2132133.1779 BOND = 20492.3782 ANGLE = 54515.1711 DIHED = 76302.5335 1-4 NB = 25240.3286 1-4 EEL = 341441.9969 VDWAALS = 230887.8996 EELEC = -2881013.4858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 80738.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644414.0019 EKtot = 487611.8027 EPtot = -2132025.8047 BOND = 20511.6708 ANGLE = 54378.4488 DIHED = 76218.3349 1-4 NB = 25247.7146 1-4 EEL = 341293.7332 VDWAALS = 230385.1619 EELEC = -2880060.8689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 80739.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644412.7764 EKtot = 488649.7546 EPtot = -2133062.5311 BOND = 20498.5504 ANGLE = 54335.4740 DIHED = 76213.4745 1-4 NB = 25321.3901 1-4 EEL = 341460.8291 VDWAALS = 230325.7001 EELEC = -2881217.9492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 80740.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644412.8137 EKtot = 487783.0103 EPtot = -2132195.8240 BOND = 20450.2554 ANGLE = 54320.3246 DIHED = 76169.7321 1-4 NB = 25207.0529 1-4 EEL = 341312.5462 VDWAALS = 229348.1540 EELEC = -2879003.8892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 80741.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644420.5772 EKtot = 488390.7362 EPtot = -2132811.3134 BOND = 20516.6668 ANGLE = 54227.0413 DIHED = 76217.5860 1-4 NB = 25270.0039 1-4 EEL = 341365.2101 VDWAALS = 231669.6131 EELEC = -2882077.4346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 80742.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644417.0786 EKtot = 487797.8079 EPtot = -2132214.8865 BOND = 20577.7026 ANGLE = 54498.7440 DIHED = 76319.7811 1-4 NB = 25189.2277 1-4 EEL = 341229.7523 VDWAALS = 230960.1960 EELEC = -2880990.2901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 80743.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644415.2565 EKtot = 487987.8563 EPtot = -2132403.1128 BOND = 20397.1943 ANGLE = 54298.1774 DIHED = 76434.9823 1-4 NB = 25307.1073 1-4 EEL = 341370.0767 VDWAALS = 231608.2596 EELEC = -2881818.9104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 80744.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644416.7239 EKtot = 488274.6494 EPtot = -2132691.3733 BOND = 20624.0765 ANGLE = 54135.7969 DIHED = 76335.0875 1-4 NB = 25253.2688 1-4 EEL = 341166.3780 VDWAALS = 231128.7587 EELEC = -2881334.7395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 80745.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644410.4425 EKtot = 488022.3505 EPtot = -2132432.7930 BOND = 20468.9240 ANGLE = 54389.1734 DIHED = 76142.7667 1-4 NB = 25319.9984 1-4 EEL = 341270.3476 VDWAALS = 229225.5928 EELEC = -2879249.5959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 80746.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644413.4190 EKtot = 487372.7073 EPtot = -2131786.1264 BOND = 20412.9882 ANGLE = 54275.8574 DIHED = 76147.4253 1-4 NB = 25188.9509 1-4 EEL = 340776.1124 VDWAALS = 231148.7729 EELEC = -2879736.2335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 80747.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644411.8230 EKtot = 488293.5094 EPtot = -2132705.3324 BOND = 20470.4057 ANGLE = 54073.9821 DIHED = 76141.2495 1-4 NB = 25342.8629 1-4 EEL = 341402.5475 VDWAALS = 230364.8225 EELEC = -2880501.2025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 80748.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644415.7576 EKtot = 488153.8191 EPtot = -2132569.5766 BOND = 20473.0307 ANGLE = 54481.5290 DIHED = 76255.8034 1-4 NB = 25260.4525 1-4 EEL = 341169.0441 VDWAALS = 230684.0221 EELEC = -2880893.4585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 80749.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644417.7363 EKtot = 488557.1567 EPtot = -2132974.8930 BOND = 20525.3978 ANGLE = 54151.8816 DIHED = 76181.7747 1-4 NB = 25256.1537 1-4 EEL = 341454.5988 VDWAALS = 231957.7783 EELEC = -2882502.4779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 80750.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644413.2039 EKtot = 488477.2490 EPtot = -2132890.4529 BOND = 20409.2457 ANGLE = 54241.0887 DIHED = 76204.1132 1-4 NB = 25248.7633 1-4 EEL = 341352.8222 VDWAALS = 231146.0982 EELEC = -2881492.5841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 80751.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644415.8676 EKtot = 488219.4318 EPtot = -2132635.2994 BOND = 20575.2879 ANGLE = 54061.5695 DIHED = 76144.4148 1-4 NB = 25370.0180 1-4 EEL = 341300.1725 VDWAALS = 231316.9787 EELEC = -2881403.7408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 80752.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644410.3948 EKtot = 487049.5633 EPtot = -2131459.9580 BOND = 20511.0729 ANGLE = 54337.2513 DIHED = 76224.0936 1-4 NB = 25245.1710 1-4 EEL = 341320.6257 VDWAALS = 230523.5797 EELEC = -2879621.7523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 80753.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644413.8189 EKtot = 487317.2898 EPtot = -2131731.1088 BOND = 20553.0424 ANGLE = 54000.3694 DIHED = 76063.9778 1-4 NB = 25301.3382 1-4 EEL = 341686.3273 VDWAALS = 230389.3846 EELEC = -2879725.5485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 80754.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644417.1169 EKtot = 488231.9935 EPtot = -2132649.1104 BOND = 20477.2864 ANGLE = 54135.9259 DIHED = 76345.4976 1-4 NB = 25225.8810 1-4 EEL = 341475.3053 VDWAALS = 231617.0101 EELEC = -2881926.0166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 80755.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644415.2471 EKtot = 488431.7425 EPtot = -2132846.9897 BOND = 20470.0898 ANGLE = 54595.1734 DIHED = 76288.6844 1-4 NB = 25322.4294 1-4 EEL = 341148.3802 VDWAALS = 228733.1712 EELEC = -2879404.9182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 80756.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644416.9998 EKtot = 487909.1447 EPtot = -2132326.1445 BOND = 20371.2285 ANGLE = 54335.5436 DIHED = 76084.2698 1-4 NB = 25270.1928 1-4 EEL = 341176.7435 VDWAALS = 230819.7972 EELEC = -2880383.9198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 80757.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644414.5249 EKtot = 487362.0596 EPtot = -2131776.5845 BOND = 20550.1095 ANGLE = 54261.1667 DIHED = 76416.7038 1-4 NB = 25282.1380 1-4 EEL = 341267.1660 VDWAALS = 229909.6061 EELEC = -2879463.4746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 80758.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644417.2478 EKtot = 487627.6913 EPtot = -2132044.9391 BOND = 20552.0364 ANGLE = 54006.0873 DIHED = 76000.7790 1-4 NB = 25274.2925 1-4 EEL = 341231.0635 VDWAALS = 230089.4521 EELEC = -2879198.6499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 80759.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644415.1823 EKtot = 487270.6171 EPtot = -2131685.7994 BOND = 20353.1310 ANGLE = 54222.8836 DIHED = 76161.4373 1-4 NB = 25371.8468 1-4 EEL = 341509.6475 VDWAALS = 230702.1649 EELEC = -2880006.9106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 80760.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644412.3864 EKtot = 487786.3932 EPtot = -2132198.7796 BOND = 20420.7947 ANGLE = 54426.8818 DIHED = 76190.3199 1-4 NB = 25322.7485 1-4 EEL = 341268.0097 VDWAALS = 233337.0447 EELEC = -2883164.5789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 80761.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644406.3620 EKtot = 487513.9683 EPtot = -2131920.3303 BOND = 20698.9794 ANGLE = 54385.8336 DIHED = 76266.5862 1-4 NB = 25166.5020 1-4 EEL = 341200.1143 VDWAALS = 231901.2266 EELEC = -2881539.5725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 80762.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644415.7578 EKtot = 488341.0319 EPtot = -2132756.7897 BOND = 20428.2821 ANGLE = 54454.5754 DIHED = 76142.7850 1-4 NB = 25219.6064 1-4 EEL = 341216.2784 VDWAALS = 230646.5593 EELEC = -2880864.8764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 80763.000 TEMP(K) = 319.51 PRESS = 0.0 Etot = -1644417.9075 EKtot = 488757.4925 EPtot = -2133175.4000 BOND = 20586.3381 ANGLE = 54490.3588 DIHED = 76221.6176 1-4 NB = 25259.3883 1-4 EEL = 341189.2549 VDWAALS = 231310.7316 EELEC = -2882233.0893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 80764.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644417.1438 EKtot = 487927.4522 EPtot = -2132344.5960 BOND = 20610.6616 ANGLE = 54161.7063 DIHED = 76365.9683 1-4 NB = 25331.9441 1-4 EEL = 340963.5580 VDWAALS = 230565.6401 EELEC = -2880344.0744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 80765.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644411.9444 EKtot = 487104.2825 EPtot = -2131516.2269 BOND = 20461.5427 ANGLE = 54434.1763 DIHED = 76151.5798 1-4 NB = 25404.1557 1-4 EEL = 341328.7516 VDWAALS = 230789.1636 EELEC = -2880085.5966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 80766.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644410.2394 EKtot = 487498.4554 EPtot = -2131908.6947 BOND = 20631.7912 ANGLE = 54384.1139 DIHED = 76275.0064 1-4 NB = 25117.5024 1-4 EEL = 341023.9046 VDWAALS = 231480.9484 EELEC = -2880821.9615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 80767.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644409.6602 EKtot = 488165.5323 EPtot = -2132575.1926 BOND = 20563.8678 ANGLE = 54587.2063 DIHED = 76267.5234 1-4 NB = 25183.4415 1-4 EEL = 341138.2063 VDWAALS = 231451.2541 EELEC = -2881766.6920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 80768.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644413.1296 EKtot = 487742.5912 EPtot = -2132155.7208 BOND = 20416.2433 ANGLE = 54384.4273 DIHED = 76169.8612 1-4 NB = 25334.6881 1-4 EEL = 341328.4028 VDWAALS = 230827.9448 EELEC = -2880617.2884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 80769.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644415.9176 EKtot = 487966.1764 EPtot = -2132382.0941 BOND = 20294.0920 ANGLE = 54196.2267 DIHED = 76172.1940 1-4 NB = 25249.2810 1-4 EEL = 341387.4101 VDWAALS = 230749.9988 EELEC = -2880431.2966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 80770.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644408.3275 EKtot = 487376.3964 EPtot = -2131784.7238 BOND = 20385.2232 ANGLE = 54528.5049 DIHED = 76158.9722 1-4 NB = 25334.0199 1-4 EEL = 341442.2584 VDWAALS = 230484.0584 EELEC = -2880117.7610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 80771.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644410.3888 EKtot = 488057.4424 EPtot = -2132467.8312 BOND = 20448.5471 ANGLE = 54083.0032 DIHED = 76173.3909 1-4 NB = 25376.9551 1-4 EEL = 341726.2219 VDWAALS = 230900.1198 EELEC = -2881176.0693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 80772.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644413.5821 EKtot = 487493.1321 EPtot = -2131906.7142 BOND = 20585.1502 ANGLE = 54362.2995 DIHED = 76056.3381 1-4 NB = 25373.0761 1-4 EEL = 341194.3006 VDWAALS = 231430.8996 EELEC = -2880908.7783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 80773.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644417.6952 EKtot = 487571.4975 EPtot = -2131989.1928 BOND = 20420.3457 ANGLE = 54263.7848 DIHED = 76205.7031 1-4 NB = 25276.4692 1-4 EEL = 341341.2521 VDWAALS = 230474.2761 EELEC = -2879971.0238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 80774.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644417.3298 EKtot = 487875.4989 EPtot = -2132292.8287 BOND = 20499.9896 ANGLE = 54583.9180 DIHED = 76174.3913 1-4 NB = 25320.9769 1-4 EEL = 341322.0767 VDWAALS = 230771.8230 EELEC = -2880966.0043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 80775.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644412.6157 EKtot = 487774.1822 EPtot = -2132186.7979 BOND = 20603.5760 ANGLE = 54585.8705 DIHED = 76052.9554 1-4 NB = 25199.7381 1-4 EEL = 341291.2574 VDWAALS = 230042.7574 EELEC = -2879962.9528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 80776.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644413.5156 EKtot = 488030.9866 EPtot = -2132444.5022 BOND = 20266.3175 ANGLE = 54504.6970 DIHED = 76102.1689 1-4 NB = 25411.4932 1-4 EEL = 341680.3712 VDWAALS = 229969.3560 EELEC = -2880378.9060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 80777.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644410.7122 EKtot = 488276.3333 EPtot = -2132687.0455 BOND = 20589.6006 ANGLE = 54316.6616 DIHED = 76249.8764 1-4 NB = 25329.3617 1-4 EEL = 341031.3727 VDWAALS = 230348.1314 EELEC = -2880552.0499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 80778.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644412.3364 EKtot = 488225.7003 EPtot = -2132638.0367 BOND = 20545.0254 ANGLE = 54417.6173 DIHED = 76203.5481 1-4 NB = 25351.3178 1-4 EEL = 341008.2537 VDWAALS = 230524.8681 EELEC = -2880688.6670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 80779.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644413.2673 EKtot = 488156.4316 EPtot = -2132569.6989 BOND = 20552.2232 ANGLE = 54276.5873 DIHED = 76150.3980 1-4 NB = 25286.7554 1-4 EEL = 341038.1113 VDWAALS = 231359.5176 EELEC = -2881233.2916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 80780.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644415.8108 EKtot = 487922.6619 EPtot = -2132338.4726 BOND = 20591.8949 ANGLE = 54480.1036 DIHED = 76156.6536 1-4 NB = 25282.8948 1-4 EEL = 341181.5535 VDWAALS = 230996.7641 EELEC = -2881028.3371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 80781.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644411.5753 EKtot = 488619.5465 EPtot = -2133031.1218 BOND = 20477.6463 ANGLE = 54375.8658 DIHED = 76172.5435 1-4 NB = 25212.4363 1-4 EEL = 341221.8134 VDWAALS = 231521.6361 EELEC = -2882013.0631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 80782.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644408.1428 EKtot = 487725.0302 EPtot = -2132133.1730 BOND = 20432.9575 ANGLE = 54519.3449 DIHED = 76523.7368 1-4 NB = 25237.0299 1-4 EEL = 341013.3692 VDWAALS = 230547.4218 EELEC = -2880407.0331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 80783.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644408.3792 EKtot = 487274.5944 EPtot = -2131682.9737 BOND = 20452.2323 ANGLE = 54410.8748 DIHED = 76269.3751 1-4 NB = 25144.8318 1-4 EEL = 341348.3743 VDWAALS = 229747.5447 EELEC = -2879056.2066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 80784.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644413.4376 EKtot = 487701.8845 EPtot = -2132115.3221 BOND = 20373.8692 ANGLE = 54462.1226 DIHED = 76317.6064 1-4 NB = 25260.0922 1-4 EEL = 341331.6231 VDWAALS = 230424.0703 EELEC = -2880284.7060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 80785.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644412.1685 EKtot = 487968.8051 EPtot = -2132380.9736 BOND = 20330.8542 ANGLE = 54592.2919 DIHED = 76277.1285 1-4 NB = 25153.1105 1-4 EEL = 341017.2206 VDWAALS = 230082.9366 EELEC = -2879834.5158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 80786.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644411.6918 EKtot = 487849.3389 EPtot = -2132261.0307 BOND = 20435.5916 ANGLE = 54340.0772 DIHED = 76231.9623 1-4 NB = 25398.9829 1-4 EEL = 341553.3845 VDWAALS = 231969.8309 EELEC = -2882190.8602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 80787.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644413.3025 EKtot = 487574.8900 EPtot = -2131988.1925 BOND = 20442.9438 ANGLE = 54367.8939 DIHED = 76330.8128 1-4 NB = 25285.8888 1-4 EEL = 341237.8908 VDWAALS = 229479.9697 EELEC = -2879133.5924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 80788.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644414.5272 EKtot = 487777.9549 EPtot = -2132192.4822 BOND = 20231.5155 ANGLE = 54479.2333 DIHED = 76198.2283 1-4 NB = 25226.1003 1-4 EEL = 340950.0557 VDWAALS = 230753.9675 EELEC = -2880031.5827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 80789.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644412.7759 EKtot = 488330.6143 EPtot = -2132743.3902 BOND = 20592.9758 ANGLE = 54339.4032 DIHED = 76111.9999 1-4 NB = 25220.7536 1-4 EEL = 340888.8641 VDWAALS = 230556.7159 EELEC = -2880454.1027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 80790.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644410.4879 EKtot = 487563.6566 EPtot = -2131974.1444 BOND = 20620.9672 ANGLE = 54375.8208 DIHED = 76248.5177 1-4 NB = 25073.1117 1-4 EEL = 341119.6506 VDWAALS = 230742.8443 EELEC = -2880155.0569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 80791.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644404.3301 EKtot = 488031.6597 EPtot = -2132435.9898 BOND = 20546.1703 ANGLE = 54426.5596 DIHED = 76138.3747 1-4 NB = 25205.3016 1-4 EEL = 341108.8902 VDWAALS = 231259.0284 EELEC = -2881120.3147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 80792.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644412.1400 EKtot = 488259.7973 EPtot = -2132671.9372 BOND = 20499.3613 ANGLE = 54255.6783 DIHED = 76353.3282 1-4 NB = 25239.6762 1-4 EEL = 341155.3046 VDWAALS = 230500.3183 EELEC = -2880675.6042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 80793.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644412.7233 EKtot = 488100.7010 EPtot = -2132513.4243 BOND = 20531.5276 ANGLE = 54551.4075 DIHED = 76250.1140 1-4 NB = 25266.4287 1-4 EEL = 341088.5101 VDWAALS = 230283.9992 EELEC = -2880485.4113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 80794.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644410.5314 EKtot = 487335.3336 EPtot = -2131745.8650 BOND = 20418.1339 ANGLE = 54262.2168 DIHED = 76236.3765 1-4 NB = 25308.8373 1-4 EEL = 340929.8962 VDWAALS = 230901.3338 EELEC = -2879802.6595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 80795.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644408.3818 EKtot = 487600.1947 EPtot = -2132008.5765 BOND = 20575.4142 ANGLE = 54431.3883 DIHED = 76158.5393 1-4 NB = 25246.9435 1-4 EEL = 341260.4981 VDWAALS = 230173.9088 EELEC = -2879855.2687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 80796.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644414.0046 EKtot = 487679.8825 EPtot = -2132093.8870 BOND = 20575.7688 ANGLE = 54560.0317 DIHED = 76085.5848 1-4 NB = 25212.3550 1-4 EEL = 341261.6745 VDWAALS = 230433.9147 EELEC = -2880223.2166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 80797.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644410.3200 EKtot = 487726.3499 EPtot = -2132136.6699 BOND = 20556.0363 ANGLE = 54430.2896 DIHED = 76374.2341 1-4 NB = 25224.8279 1-4 EEL = 341254.8558 VDWAALS = 231817.6328 EELEC = -2881794.5465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 80798.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644410.4607 EKtot = 487501.2506 EPtot = -2131911.7113 BOND = 20734.3323 ANGLE = 54357.1980 DIHED = 76041.3751 1-4 NB = 25207.2158 1-4 EEL = 340956.4706 VDWAALS = 231382.5262 EELEC = -2880590.8293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 80799.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644416.0571 EKtot = 487321.4777 EPtot = -2131737.5348 BOND = 20510.0837 ANGLE = 54348.6689 DIHED = 76132.2684 1-4 NB = 25251.0706 1-4 EEL = 341217.2035 VDWAALS = 230679.9373 EELEC = -2879876.7673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 80800.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644414.1821 EKtot = 488148.6809 EPtot = -2132562.8630 BOND = 20421.9035 ANGLE = 54686.0108 DIHED = 76286.7239 1-4 NB = 25233.1418 1-4 EEL = 340872.1509 VDWAALS = 231236.8329 EELEC = -2881299.6268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 80801.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644416.6957 EKtot = 487522.9844 EPtot = -2131939.6801 BOND = 20476.7550 ANGLE = 54245.9093 DIHED = 76166.1779 1-4 NB = 25313.9317 1-4 EEL = 341349.9130 VDWAALS = 231048.9930 EELEC = -2880541.3601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 80802.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644410.6374 EKtot = 487285.3849 EPtot = -2131696.0224 BOND = 20501.4403 ANGLE = 54097.5323 DIHED = 76089.7037 1-4 NB = 25280.5088 1-4 EEL = 341097.4336 VDWAALS = 230663.4855 EELEC = -2879426.1266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 80803.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644412.1271 EKtot = 488179.1552 EPtot = -2132591.2822 BOND = 20371.7948 ANGLE = 54484.3139 DIHED = 76046.8320 1-4 NB = 25214.3153 1-4 EEL = 341171.9841 VDWAALS = 231015.5190 EELEC = -2880896.0414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 80804.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644407.1420 EKtot = 487864.7786 EPtot = -2132271.9206 BOND = 20484.7185 ANGLE = 54269.1183 DIHED = 76140.9664 1-4 NB = 25330.1535 1-4 EEL = 341265.5086 VDWAALS = 230314.2556 EELEC = -2880076.6414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 80805.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644412.8004 EKtot = 487545.2223 EPtot = -2131958.0226 BOND = 20559.1780 ANGLE = 54004.3155 DIHED = 76080.7995 1-4 NB = 25356.0051 1-4 EEL = 341278.5565 VDWAALS = 230084.3858 EELEC = -2879321.2629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 80806.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644415.6837 EKtot = 487690.6631 EPtot = -2132106.3469 BOND = 20331.8680 ANGLE = 54400.8639 DIHED = 75994.5663 1-4 NB = 25222.8477 1-4 EEL = 341199.5040 VDWAALS = 230666.8915 EELEC = -2879922.8883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 80807.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644413.1005 EKtot = 487720.9513 EPtot = -2132134.0519 BOND = 20682.3566 ANGLE = 54232.2707 DIHED = 76264.3809 1-4 NB = 25153.0346 1-4 EEL = 341274.9461 VDWAALS = 230071.4904 EELEC = -2879812.5310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 80808.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644410.0816 EKtot = 487883.8689 EPtot = -2132293.9505 BOND = 20299.1138 ANGLE = 54382.6396 DIHED = 76274.0442 1-4 NB = 25279.9419 1-4 EEL = 341310.8245 VDWAALS = 230695.9430 EELEC = -2880536.4573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 80809.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644404.6045 EKtot = 487763.0000 EPtot = -2132167.6045 BOND = 20714.0600 ANGLE = 54071.8597 DIHED = 76171.3732 1-4 NB = 25183.3616 1-4 EEL = 341013.6909 VDWAALS = 231695.0786 EELEC = -2881017.0285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 80810.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644407.7224 EKtot = 487571.7460 EPtot = -2131979.4684 BOND = 20638.5442 ANGLE = 54073.4474 DIHED = 76213.3054 1-4 NB = 25368.4761 1-4 EEL = 341338.6492 VDWAALS = 230762.2317 EELEC = -2880374.1224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 80811.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644411.4968 EKtot = 488220.0459 EPtot = -2132631.5427 BOND = 20544.6785 ANGLE = 54241.5921 DIHED = 76135.5159 1-4 NB = 25248.9219 1-4 EEL = 341012.8053 VDWAALS = 230447.6977 EELEC = -2880262.7541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 80812.000 TEMP(K) = 319.68 PRESS = 0.0 Etot = -1644407.6891 EKtot = 489031.3959 EPtot = -2133439.0850 BOND = 20449.3980 ANGLE = 54225.3566 DIHED = 76208.1977 1-4 NB = 25240.0651 1-4 EEL = 341096.5535 VDWAALS = 231137.1583 EELEC = -2881795.8141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 80813.000 TEMP(K) = 318.23 PRESS = 0.0 Etot = -1644411.3357 EKtot = 486804.5702 EPtot = -2131215.9059 BOND = 20482.2095 ANGLE = 54241.9000 DIHED = 76322.4469 1-4 NB = 25414.5486 1-4 EEL = 341560.5456 VDWAALS = 229862.6523 EELEC = -2879100.2088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 80814.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644406.3316 EKtot = 487559.9915 EPtot = -2131966.3232 BOND = 20579.0477 ANGLE = 54300.2572 DIHED = 76091.2804 1-4 NB = 25266.4698 1-4 EEL = 341244.4047 VDWAALS = 230338.9265 EELEC = -2879786.7096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 80815.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644408.1815 EKtot = 487866.3212 EPtot = -2132274.5026 BOND = 20481.5502 ANGLE = 54565.2788 DIHED = 76395.1476 1-4 NB = 25322.2447 1-4 EEL = 341239.6629 VDWAALS = 231294.2505 EELEC = -2881572.6373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 80816.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644409.7447 EKtot = 487315.3938 EPtot = -2131725.1385 BOND = 20737.8026 ANGLE = 54367.4929 DIHED = 76502.0365 1-4 NB = 25200.6177 1-4 EEL = 341059.8651 VDWAALS = 231237.5398 EELEC = -2880830.4930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 80817.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644407.4664 EKtot = 487347.4277 EPtot = -2131754.8941 BOND = 20680.6785 ANGLE = 54391.6172 DIHED = 76220.8870 1-4 NB = 25304.6482 1-4 EEL = 341477.9156 VDWAALS = 229627.4551 EELEC = -2879458.0957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 80818.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644416.9003 EKtot = 487841.2208 EPtot = -2132258.1211 BOND = 20437.7075 ANGLE = 54308.1206 DIHED = 76243.2182 1-4 NB = 25329.1237 1-4 EEL = 341436.5589 VDWAALS = 230587.0191 EELEC = -2880599.8693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 80819.000 TEMP(K) = 318.25 PRESS = 0.0 Etot = -1644410.0194 EKtot = 486835.0745 EPtot = -2131245.0939 BOND = 20415.5240 ANGLE = 54466.4277 DIHED = 76381.4490 1-4 NB = 25200.0631 1-4 EEL = 341178.0639 VDWAALS = 229732.1265 EELEC = -2878618.7480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 80820.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644410.0417 EKtot = 487004.3190 EPtot = -2131414.3607 BOND = 20516.3913 ANGLE = 54129.5663 DIHED = 76241.6218 1-4 NB = 25233.7115 1-4 EEL = 341370.7853 VDWAALS = 229922.5384 EELEC = -2878828.9752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 80821.000 TEMP(K) = 319.53 PRESS = 0.0 Etot = -1644416.3266 EKtot = 488800.0640 EPtot = -2133216.3906 BOND = 20434.6209 ANGLE = 54372.6945 DIHED = 76312.9815 1-4 NB = 25186.9495 1-4 EEL = 341415.2977 VDWAALS = 231558.3714 EELEC = -2882497.3061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 80822.000 TEMP(K) = 318.14 PRESS = 0.0 Etot = -1644411.5335 EKtot = 486667.5410 EPtot = -2131079.0744 BOND = 20361.4552 ANGLE = 54370.2156 DIHED = 76233.0140 1-4 NB = 25250.2259 1-4 EEL = 341165.3230 VDWAALS = 230749.6824 EELEC = -2879208.9905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 80823.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644408.7852 EKtot = 487635.5636 EPtot = -2132044.3488 BOND = 20407.2568 ANGLE = 54402.0480 DIHED = 75978.2228 1-4 NB = 25222.3338 1-4 EEL = 341117.7807 VDWAALS = 230726.2104 EELEC = -2879898.2013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 80824.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644410.6739 EKtot = 488055.0740 EPtot = -2132465.7479 BOND = 20510.1349 ANGLE = 54281.1943 DIHED = 76344.7934 1-4 NB = 25222.7451 1-4 EEL = 341027.9885 VDWAALS = 230977.6794 EELEC = -2880830.2835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 80825.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644413.0140 EKtot = 487762.1003 EPtot = -2132175.1143 BOND = 20543.1366 ANGLE = 54408.6048 DIHED = 76195.0098 1-4 NB = 25306.9214 1-4 EEL = 341424.7557 VDWAALS = 229462.3090 EELEC = -2879515.8517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 80826.000 TEMP(K) = 319.58 PRESS = 0.0 Etot = -1644418.4844 EKtot = 488866.4045 EPtot = -2133284.8889 BOND = 20326.4607 ANGLE = 54446.2892 DIHED = 76156.5945 1-4 NB = 25171.3098 1-4 EEL = 341228.2636 VDWAALS = 230859.0498 EELEC = -2881472.8564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 80827.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644409.0407 EKtot = 488037.9832 EPtot = -2132447.0238 BOND = 20409.9204 ANGLE = 54242.1294 DIHED = 76289.3971 1-4 NB = 25333.1503 1-4 EEL = 341447.8019 VDWAALS = 230274.5674 EELEC = -2880443.9902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 80828.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644410.9779 EKtot = 488134.3712 EPtot = -2132545.3491 BOND = 20057.3843 ANGLE = 54527.3012 DIHED = 76212.3894 1-4 NB = 25415.5368 1-4 EEL = 341415.1755 VDWAALS = 229852.4877 EELEC = -2880025.6239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 80829.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644409.3504 EKtot = 487670.9912 EPtot = -2132080.3416 BOND = 20371.9370 ANGLE = 54392.9067 DIHED = 76099.7262 1-4 NB = 25333.3408 1-4 EEL = 341352.1257 VDWAALS = 229339.3020 EELEC = -2878969.6800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 80830.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644410.4850 EKtot = 487652.4282 EPtot = -2132062.9133 BOND = 20530.7650 ANGLE = 54418.9225 DIHED = 76241.6418 1-4 NB = 25221.2159 1-4 EEL = 341477.3337 VDWAALS = 230343.1329 EELEC = -2880295.9251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 80831.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644407.9847 EKtot = 487259.4335 EPtot = -2131667.4182 BOND = 20562.3690 ANGLE = 54338.8264 DIHED = 76243.9159 1-4 NB = 25244.8022 1-4 EEL = 341427.2983 VDWAALS = 230741.4159 EELEC = -2880226.0459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 80832.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644408.6358 EKtot = 487849.8537 EPtot = -2132258.4895 BOND = 20498.8062 ANGLE = 54533.6393 DIHED = 76155.2655 1-4 NB = 25265.7601 1-4 EEL = 341233.2123 VDWAALS = 231943.5708 EELEC = -2881888.7437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 80833.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644413.2106 EKtot = 488136.1222 EPtot = -2132549.3328 BOND = 20463.5008 ANGLE = 54324.4112 DIHED = 76272.8300 1-4 NB = 25191.6744 1-4 EEL = 341204.4112 VDWAALS = 229599.4857 EELEC = -2879605.6462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 80834.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644406.7355 EKtot = 487766.0034 EPtot = -2132172.7389 BOND = 20552.4562 ANGLE = 54244.0990 DIHED = 76108.0161 1-4 NB = 25212.0115 1-4 EEL = 341567.0997 VDWAALS = 231092.6768 EELEC = -2880949.0983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 80835.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644409.5078 EKtot = 488199.4637 EPtot = -2132608.9715 BOND = 20460.6421 ANGLE = 54223.1261 DIHED = 76098.0680 1-4 NB = 25201.7508 1-4 EEL = 341467.3055 VDWAALS = 231023.8210 EELEC = -2881083.6850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 80836.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644406.3518 EKtot = 488080.9115 EPtot = -2132487.2632 BOND = 20519.4070 ANGLE = 54204.2328 DIHED = 76162.1920 1-4 NB = 25376.3464 1-4 EEL = 341537.2396 VDWAALS = 230248.6998 EELEC = -2880535.3809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 80837.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644406.9470 EKtot = 488453.4284 EPtot = -2132860.3754 BOND = 20474.6342 ANGLE = 54422.7578 DIHED = 76373.8588 1-4 NB = 25170.3862 1-4 EEL = 340972.1179 VDWAALS = 230186.3882 EELEC = -2880460.5184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 80838.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644403.1542 EKtot = 488153.7997 EPtot = -2132556.9540 BOND = 20441.7252 ANGLE = 54467.6896 DIHED = 76251.1974 1-4 NB = 25286.6655 1-4 EEL = 341336.1653 VDWAALS = 230726.6892 EELEC = -2881067.0861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 80839.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644411.6564 EKtot = 487474.2844 EPtot = -2131885.9407 BOND = 20595.5720 ANGLE = 54568.7964 DIHED = 76197.1706 1-4 NB = 25180.5796 1-4 EEL = 341306.2263 VDWAALS = 230618.0563 EELEC = -2880352.3419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 80840.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644409.6421 EKtot = 487984.5615 EPtot = -2132394.2036 BOND = 20541.8561 ANGLE = 54414.8782 DIHED = 76223.9870 1-4 NB = 25277.0042 1-4 EEL = 341222.3367 VDWAALS = 229586.1890 EELEC = -2879660.4547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 80841.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644409.5238 EKtot = 488384.6037 EPtot = -2132794.1275 BOND = 20435.6404 ANGLE = 54200.4912 DIHED = 76364.8268 1-4 NB = 25309.2901 1-4 EEL = 341321.5451 VDWAALS = 229489.4971 EELEC = -2879915.4183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 80842.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644412.0240 EKtot = 487858.6447 EPtot = -2132270.6687 BOND = 20637.2443 ANGLE = 54270.6175 DIHED = 76193.5667 1-4 NB = 25309.2383 1-4 EEL = 341398.0344 VDWAALS = 231209.3889 EELEC = -2881288.7589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 80843.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644408.6655 EKtot = 488181.6756 EPtot = -2132590.3410 BOND = 20798.9007 ANGLE = 54201.7691 DIHED = 76115.5413 1-4 NB = 25367.8013 1-4 EEL = 341297.2016 VDWAALS = 230450.0090 EELEC = -2880821.5641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 80844.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644406.9157 EKtot = 487503.8105 EPtot = -2131910.7262 BOND = 20621.1970 ANGLE = 54341.2195 DIHED = 76392.4216 1-4 NB = 25289.4728 1-4 EEL = 341214.8106 VDWAALS = 230841.7799 EELEC = -2880611.6277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 80845.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644406.6114 EKtot = 487765.7156 EPtot = -2132172.3270 BOND = 20594.4406 ANGLE = 54538.7349 DIHED = 76219.2386 1-4 NB = 25225.1726 1-4 EEL = 341047.3770 VDWAALS = 230015.4863 EELEC = -2879812.7770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 80846.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644407.6359 EKtot = 487429.4723 EPtot = -2131837.1082 BOND = 20515.2079 ANGLE = 54675.4614 DIHED = 76297.5593 1-4 NB = 25233.5269 1-4 EEL = 341315.2318 VDWAALS = 230189.2255 EELEC = -2880063.3210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 80847.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644410.2809 EKtot = 487901.3283 EPtot = -2132311.6093 BOND = 20522.6903 ANGLE = 54281.8324 DIHED = 76305.9117 1-4 NB = 25242.4949 1-4 EEL = 341291.0341 VDWAALS = 230681.6122 EELEC = -2880637.1849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 80848.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644412.1861 EKtot = 488005.0833 EPtot = -2132417.2693 BOND = 20274.4171 ANGLE = 54241.9557 DIHED = 76199.2892 1-4 NB = 25220.5982 1-4 EEL = 341413.4696 VDWAALS = 230475.3781 EELEC = -2880242.3772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 80849.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644413.1234 EKtot = 487491.5853 EPtot = -2131904.7087 BOND = 20275.3406 ANGLE = 54429.0885 DIHED = 76327.2842 1-4 NB = 25341.2410 1-4 EEL = 341289.7881 VDWAALS = 229367.7185 EELEC = -2878935.1695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 80850.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644412.2610 EKtot = 488062.0299 EPtot = -2132474.2909 BOND = 20376.3964 ANGLE = 54435.3305 DIHED = 76097.3421 1-4 NB = 25242.8557 1-4 EEL = 341272.5187 VDWAALS = 231195.1529 EELEC = -2881093.8873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 80851.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644406.4131 EKtot = 487381.7147 EPtot = -2131788.1277 BOND = 20373.8059 ANGLE = 54362.1710 DIHED = 76234.1304 1-4 NB = 25278.4131 1-4 EEL = 341325.5141 VDWAALS = 229541.0168 EELEC = -2878903.1790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 80852.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644408.1569 EKtot = 487375.7935 EPtot = -2131783.9504 BOND = 20524.8344 ANGLE = 54361.5740 DIHED = 76240.0800 1-4 NB = 25240.0887 1-4 EEL = 341049.6849 VDWAALS = 230133.4678 EELEC = -2879333.6802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 80853.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644411.1418 EKtot = 487861.5133 EPtot = -2132272.6550 BOND = 20556.3416 ANGLE = 54305.6628 DIHED = 76058.8038 1-4 NB = 25272.8285 1-4 EEL = 341520.0993 VDWAALS = 231441.1636 EELEC = -2881427.5547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 80854.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644408.8488 EKtot = 487019.9711 EPtot = -2131428.8200 BOND = 20440.8168 ANGLE = 54179.9477 DIHED = 76082.1115 1-4 NB = 25342.6528 1-4 EEL = 341619.3660 VDWAALS = 230450.2560 EELEC = -2879543.9707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 80855.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644412.6802 EKtot = 488100.3847 EPtot = -2132513.0649 BOND = 20668.7037 ANGLE = 54270.4987 DIHED = 76056.8573 1-4 NB = 25184.7568 1-4 EEL = 341302.9976 VDWAALS = 230295.9423 EELEC = -2880292.8214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 80856.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644408.0602 EKtot = 487643.3225 EPtot = -2132051.3828 BOND = 20498.9170 ANGLE = 54032.3117 DIHED = 76059.9835 1-4 NB = 25379.5310 1-4 EEL = 341460.1421 VDWAALS = 230446.9119 EELEC = -2879929.1800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 80857.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644407.3996 EKtot = 488299.3306 EPtot = -2132706.7302 BOND = 20537.8826 ANGLE = 54463.8716 DIHED = 76370.0463 1-4 NB = 25321.1733 1-4 EEL = 341220.7916 VDWAALS = 231135.7912 EELEC = -2881756.2868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 80858.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644415.7725 EKtot = 487669.9035 EPtot = -2132085.6759 BOND = 20296.9076 ANGLE = 54058.8360 DIHED = 76241.2271 1-4 NB = 25322.1803 1-4 EEL = 341476.3360 VDWAALS = 229912.6487 EELEC = -2879393.8116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 80859.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644409.1267 EKtot = 487849.0120 EPtot = -2132258.1387 BOND = 20307.0630 ANGLE = 54348.3329 DIHED = 76303.3412 1-4 NB = 25353.8198 1-4 EEL = 341374.2923 VDWAALS = 230519.5874 EELEC = -2880464.5754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 80860.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644406.2697 EKtot = 487098.8591 EPtot = -2131505.1288 BOND = 20373.8965 ANGLE = 54630.3898 DIHED = 76135.1429 1-4 NB = 25280.9887 1-4 EEL = 341207.2526 VDWAALS = 230418.6313 EELEC = -2879551.4305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 80861.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644404.4907 EKtot = 487653.0868 EPtot = -2132057.5776 BOND = 20741.3063 ANGLE = 53914.2306 DIHED = 76373.6751 1-4 NB = 25177.9532 1-4 EEL = 341035.5877 VDWAALS = 230364.0604 EELEC = -2879664.3908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 80862.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644402.4454 EKtot = 487919.1529 EPtot = -2132321.5984 BOND = 20471.7870 ANGLE = 54469.1456 DIHED = 76296.2235 1-4 NB = 25322.8287 1-4 EEL = 341299.9137 VDWAALS = 229731.4157 EELEC = -2879912.9125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 80863.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644403.0920 EKtot = 487385.0127 EPtot = -2131788.1047 BOND = 20503.4119 ANGLE = 54101.1975 DIHED = 76145.9314 1-4 NB = 25268.3291 1-4 EEL = 341476.6960 VDWAALS = 230599.2693 EELEC = -2879882.9399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 80864.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644409.4000 EKtot = 487722.7004 EPtot = -2132132.1004 BOND = 20526.9746 ANGLE = 54225.4195 DIHED = 76299.4042 1-4 NB = 25197.3116 1-4 EEL = 341496.3085 VDWAALS = 229844.9848 EELEC = -2879722.5036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 80865.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644402.6097 EKtot = 487736.8311 EPtot = -2132139.4408 BOND = 20661.8106 ANGLE = 54431.2131 DIHED = 76093.5647 1-4 NB = 25205.0466 1-4 EEL = 341161.7197 VDWAALS = 231951.9910 EELEC = -2881644.7865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 80866.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644415.3050 EKtot = 487646.7588 EPtot = -2132062.0638 BOND = 20489.4544 ANGLE = 54327.9373 DIHED = 76191.7664 1-4 NB = 25307.9379 1-4 EEL = 341087.1362 VDWAALS = 229424.8532 EELEC = -2878891.1493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 80867.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644413.1883 EKtot = 488136.1765 EPtot = -2132549.3648 BOND = 20640.8665 ANGLE = 54098.1325 DIHED = 76345.0598 1-4 NB = 25280.9129 1-4 EEL = 341053.1723 VDWAALS = 231322.2219 EELEC = -2881289.7307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 80868.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644407.8752 EKtot = 487867.3094 EPtot = -2132275.1846 BOND = 20454.7351 ANGLE = 54417.9401 DIHED = 76180.1679 1-4 NB = 25279.1464 1-4 EEL = 341173.8496 VDWAALS = 230190.9531 EELEC = -2879971.9769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 80869.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644412.7652 EKtot = 488250.3083 EPtot = -2132663.0736 BOND = 20457.7346 ANGLE = 54114.8519 DIHED = 76388.2833 1-4 NB = 25314.5939 1-4 EEL = 341259.6148 VDWAALS = 230459.6102 EELEC = -2880657.7622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 80870.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644411.2412 EKtot = 487050.1843 EPtot = -2131461.4254 BOND = 20351.9043 ANGLE = 54369.8772 DIHED = 76178.8876 1-4 NB = 25276.3778 1-4 EEL = 341251.0670 VDWAALS = 231490.9954 EELEC = -2880380.5347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 80871.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644410.1034 EKtot = 487713.7401 EPtot = -2132123.8435 BOND = 20391.4744 ANGLE = 54226.0550 DIHED = 76241.0213 1-4 NB = 25291.6430 1-4 EEL = 341162.8710 VDWAALS = 230321.4699 EELEC = -2879758.3781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 80872.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644405.8182 EKtot = 487475.9912 EPtot = -2131881.8094 BOND = 20210.2753 ANGLE = 54694.1521 DIHED = 76313.1670 1-4 NB = 25273.3403 1-4 EEL = 341254.5910 VDWAALS = 230216.3027 EELEC = -2879843.6378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 80873.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644410.2682 EKtot = 488058.1694 EPtot = -2132468.4376 BOND = 20603.0604 ANGLE = 54090.4786 DIHED = 76347.2056 1-4 NB = 25208.6321 1-4 EEL = 341218.0289 VDWAALS = 230524.9063 EELEC = -2880460.7494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 80874.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644414.0247 EKtot = 488123.4723 EPtot = -2132537.4971 BOND = 20465.6101 ANGLE = 54240.0195 DIHED = 76243.5221 1-4 NB = 25241.9269 1-4 EEL = 341059.6397 VDWAALS = 230779.9021 EELEC = -2880568.1174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 80875.000 TEMP(K) = 317.88 PRESS = 0.0 Etot = -1644411.8332 EKtot = 486263.7056 EPtot = -2130675.5388 BOND = 20579.2017 ANGLE = 54263.5284 DIHED = 76176.8115 1-4 NB = 25236.1029 1-4 EEL = 341437.1075 VDWAALS = 230013.5454 EELEC = -2878381.8363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 80876.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644411.5930 EKtot = 488613.7755 EPtot = -2133025.3685 BOND = 20452.9409 ANGLE = 54436.9690 DIHED = 76049.0165 1-4 NB = 25184.8942 1-4 EEL = 341267.5725 VDWAALS = 230293.8234 EELEC = -2880710.5849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 80877.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644407.4960 EKtot = 488135.6070 EPtot = -2132543.1029 BOND = 20505.2432 ANGLE = 54238.0796 DIHED = 76150.4872 1-4 NB = 25272.2982 1-4 EEL = 341224.6867 VDWAALS = 230449.4694 EELEC = -2880383.3672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 80878.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644411.5453 EKtot = 488097.9660 EPtot = -2132509.5114 BOND = 20502.1628 ANGLE = 54187.3315 DIHED = 76168.5002 1-4 NB = 25214.4175 1-4 EEL = 341281.9073 VDWAALS = 230603.6322 EELEC = -2880467.4627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 80879.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644412.3075 EKtot = 488283.4531 EPtot = -2132695.7607 BOND = 20438.9354 ANGLE = 54186.0093 DIHED = 76083.2263 1-4 NB = 25308.1319 1-4 EEL = 341114.4107 VDWAALS = 229974.1700 EELEC = -2879800.6442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 80880.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644408.5917 EKtot = 488334.6056 EPtot = -2132743.1973 BOND = 20393.2868 ANGLE = 54290.0350 DIHED = 76203.6679 1-4 NB = 25296.1609 1-4 EEL = 341603.0916 VDWAALS = 230598.1825 EELEC = -2881127.6220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 80881.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644406.5523 EKtot = 487357.6601 EPtot = -2131764.2124 BOND = 20473.3064 ANGLE = 54227.8849 DIHED = 76239.4904 1-4 NB = 25304.6521 1-4 EEL = 341425.6799 VDWAALS = 230817.6385 EELEC = -2880252.8647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 80882.000 TEMP(K) = 318.22 PRESS = 0.0 Etot = -1644404.2350 EKtot = 486798.0517 EPtot = -2131202.2866 BOND = 20421.1791 ANGLE = 54550.8909 DIHED = 76275.9270 1-4 NB = 25250.6243 1-4 EEL = 341126.3559 VDWAALS = 231352.7098 EELEC = -2880179.9737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 80883.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644405.9012 EKtot = 487753.0092 EPtot = -2132158.9104 BOND = 20546.9553 ANGLE = 54559.4351 DIHED = 76269.1044 1-4 NB = 25258.5919 1-4 EEL = 341103.4505 VDWAALS = 231757.9822 EELEC = -2881654.4298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 80884.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644408.0770 EKtot = 487682.5982 EPtot = -2132090.6753 BOND = 20590.7566 ANGLE = 54460.2519 DIHED = 76160.2216 1-4 NB = 25211.1519 1-4 EEL = 341027.5967 VDWAALS = 230276.6303 EELEC = -2879817.2843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 80885.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644407.4364 EKtot = 487995.9594 EPtot = -2132403.3958 BOND = 20615.8410 ANGLE = 54498.0743 DIHED = 76380.6988 1-4 NB = 25257.2724 1-4 EEL = 341045.5226 VDWAALS = 228848.8611 EELEC = -2879049.6661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 80886.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644408.4908 EKtot = 488291.2169 EPtot = -2132699.7077 BOND = 20450.6156 ANGLE = 54583.6253 DIHED = 76180.0424 1-4 NB = 25283.3854 1-4 EEL = 341144.2158 VDWAALS = 231190.3029 EELEC = -2881531.8951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 80887.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644400.4826 EKtot = 487377.3588 EPtot = -2131777.8415 BOND = 20552.8401 ANGLE = 54608.8771 DIHED = 76264.7082 1-4 NB = 25289.9625 1-4 EEL = 341125.4034 VDWAALS = 230172.3569 EELEC = -2879791.9896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 80888.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644408.1770 EKtot = 487313.5919 EPtot = -2131721.7689 BOND = 20520.2190 ANGLE = 54415.5069 DIHED = 76224.4626 1-4 NB = 25310.4027 1-4 EEL = 341500.0483 VDWAALS = 229985.2766 EELEC = -2879677.6850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 80889.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644412.6631 EKtot = 488000.1113 EPtot = -2132412.7743 BOND = 20491.2212 ANGLE = 54166.0471 DIHED = 76201.2530 1-4 NB = 25318.9509 1-4 EEL = 341480.5401 VDWAALS = 230778.9014 EELEC = -2880849.6881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 80890.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644401.3076 EKtot = 487324.4440 EPtot = -2131725.7515 BOND = 20628.1362 ANGLE = 54665.2757 DIHED = 76150.8715 1-4 NB = 25246.1260 1-4 EEL = 341075.4537 VDWAALS = 230965.8368 EELEC = -2880457.4513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 80891.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644406.0656 EKtot = 487848.2372 EPtot = -2132254.3028 BOND = 20777.8338 ANGLE = 54468.8668 DIHED = 76231.6043 1-4 NB = 25137.8972 1-4 EEL = 341139.3762 VDWAALS = 230636.0497 EELEC = -2880645.9307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 80892.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644408.4136 EKtot = 487796.1764 EPtot = -2132204.5900 BOND = 20461.3809 ANGLE = 54329.9576 DIHED = 76405.9669 1-4 NB = 25307.0077 1-4 EEL = 341218.9294 VDWAALS = 230283.8949 EELEC = -2880211.7274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 80893.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644408.9297 EKtot = 488146.8170 EPtot = -2132555.7467 BOND = 20440.2384 ANGLE = 54461.6336 DIHED = 76088.0632 1-4 NB = 25193.4563 1-4 EEL = 341216.3274 VDWAALS = 230345.0074 EELEC = -2880300.4731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 80894.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644408.3771 EKtot = 487692.7004 EPtot = -2132101.0775 BOND = 20502.3720 ANGLE = 54436.9524 DIHED = 76222.8482 1-4 NB = 25426.7479 1-4 EEL = 341196.9370 VDWAALS = 230844.5098 EELEC = -2880731.4448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 80895.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644407.7692 EKtot = 487876.4208 EPtot = -2132284.1900 BOND = 20472.2813 ANGLE = 54547.2980 DIHED = 76245.5642 1-4 NB = 25311.3137 1-4 EEL = 341481.9640 VDWAALS = 230440.3497 EELEC = -2880782.9608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 80896.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644404.8803 EKtot = 487883.8412 EPtot = -2132288.7215 BOND = 20504.0938 ANGLE = 54338.5406 DIHED = 76336.7154 1-4 NB = 25215.9454 1-4 EEL = 341355.8204 VDWAALS = 231728.7915 EELEC = -2881768.6287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 80897.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644411.5376 EKtot = 488183.7680 EPtot = -2132595.3055 BOND = 20564.3210 ANGLE = 54419.4343 DIHED = 76102.5676 1-4 NB = 25252.3976 1-4 EEL = 341293.8566 VDWAALS = 230120.4735 EELEC = -2880348.3561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 80898.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644404.9862 EKtot = 487344.2115 EPtot = -2131749.1977 BOND = 20705.5765 ANGLE = 54516.0630 DIHED = 76240.1702 1-4 NB = 25297.4723 1-4 EEL = 341165.1449 VDWAALS = 231295.6802 EELEC = -2880969.3048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 80899.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644411.5154 EKtot = 487834.0606 EPtot = -2132245.5760 BOND = 20570.9097 ANGLE = 54284.2757 DIHED = 76239.3080 1-4 NB = 25298.3485 1-4 EEL = 341236.7244 VDWAALS = 230407.0684 EELEC = -2880282.2109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 80900.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644410.6972 EKtot = 487443.0850 EPtot = -2131853.7821 BOND = 20486.7363 ANGLE = 54609.8971 DIHED = 76173.2868 1-4 NB = 25197.6871 1-4 EEL = 341329.0762 VDWAALS = 230603.0070 EELEC = -2880253.4725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4262E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 80900.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644414.0565 EKtot = 487837.9723 EPtot = -2132252.0288 BOND = 20476.2185 ANGLE = 54330.2392 DIHED = 76216.0102 1-4 NB = 25261.3375 1-4 EEL = 341302.2443 VDWAALS = 230649.2289 EELEC = -2880487.3074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 80900.000 TEMP(K) = 0.30 PRESS = 0.0 Etot = 4.3540 EKtot = 460.7372 EPtot = 461.9239 BOND = 123.4468 ANGLE = 170.4263 DIHED = 95.9827 1-4 NB = 70.9739 1-4 EEL = 172.9428 VDWAALS = 672.5858 EELEC = 867.4185 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 4.1779 Ewald error estimate: 0.1770E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 10768.05 24.02 | Nonbond 31963.96 71.29 | Bond 11.95 0.03 | Angle 93.34 0.21 | Dihedral 390.40 0.87 | Shake 824.58 1.84 | RunMD 785.38 1.75 | Other 0.64 0.00 | ------------------------------ | Total 44838.29 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4156.54 9.27 | Build List 1410.85 3.15 | --------------------------------- | Total 5567.39 12.42 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16460.27 36.71 | Exclude Masked 471.84 1.05 | Other 1455.08 3.25 | --------------------------------- | Total 18387.20 41.01 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 501.98 1.12 | Grid Charges 546.67 1.22 | Scalar Sum 1982.00 4.42 | Gradient Sum 944.77 2.11 | FFT 3809.91 8.50 | --------------------------------- | Total 7785.32 17.36 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 208.46 0.46 | Image Reassign 14.63 0.03 | FFT Reassign 0.58 0.00 | ------------------------------------ | Total 223.67 0.50 | Master Setup CPU time: 5.86 seconds | Master NonSetup CPU time: 46831.87 seconds | Master Total CPU time: 46837.73 seconds 13.01 hours | Master Setup wall time: 7 seconds | Master NonSetup wall time: 46972 seconds | Master Total wall time: 46979 seconds 13.05 hours