------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 12/21/2008 at 22:07:35 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp320_prod72.out | INPCRD: 116_1XCK_apo_temp320_prod71.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp320_prod72.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp320_prod72.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 = 86900.000 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) = 86901.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644312.5600 EKtot = 487732.4480 EPtot = -2132045.0080 BOND = 20654.9981 ANGLE = 54144.2093 DIHED = 76265.8370 1-4 NB = 25250.9475 1-4 EEL = 341337.8137 VDWAALS = 230942.1472 EELEC = -2880640.9607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 86902.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644311.7641 EKtot = 487677.4014 EPtot = -2131989.1656 BOND = 20547.7275 ANGLE = 54285.3230 DIHED = 76315.7961 1-4 NB = 25326.3623 1-4 EEL = 341320.3334 VDWAALS = 230015.7991 EELEC = -2879800.5070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 86903.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644311.8094 EKtot = 488280.5797 EPtot = -2132592.3891 BOND = 20531.2253 ANGLE = 54374.1326 DIHED = 76115.8074 1-4 NB = 25273.3819 1-4 EEL = 341054.1302 VDWAALS = 230625.4070 EELEC = -2880566.4735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 86904.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644318.4114 EKtot = 488160.5183 EPtot = -2132478.9297 BOND = 20408.4137 ANGLE = 54295.4594 DIHED = 76356.6941 1-4 NB = 25291.7023 1-4 EEL = 341247.9072 VDWAALS = 230172.3607 EELEC = -2880251.4671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 86905.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644320.0915 EKtot = 488324.4689 EPtot = -2132644.5604 BOND = 20442.9727 ANGLE = 54359.7092 DIHED = 76073.5951 1-4 NB = 25282.1147 1-4 EEL = 341309.1700 VDWAALS = 231295.6839 EELEC = -2881407.8058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 86906.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644313.3814 EKtot = 487459.9426 EPtot = -2131773.3240 BOND = 20563.7306 ANGLE = 54328.4556 DIHED = 76151.3691 1-4 NB = 25271.8228 1-4 EEL = 341294.4598 VDWAALS = 230568.0731 EELEC = -2879951.2351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 86907.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644307.3899 EKtot = 487647.3872 EPtot = -2131954.7772 BOND = 20396.6725 ANGLE = 54319.7647 DIHED = 76415.6477 1-4 NB = 25344.8750 1-4 EEL = 341447.4250 VDWAALS = 231446.9319 EELEC = -2881326.0939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 86908.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644315.4570 EKtot = 487807.4381 EPtot = -2132122.8951 BOND = 20284.8059 ANGLE = 54386.7864 DIHED = 76191.3603 1-4 NB = 25328.9446 1-4 EEL = 341321.8406 VDWAALS = 230176.4983 EELEC = -2879813.1312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 86909.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644314.1940 EKtot = 487592.2558 EPtot = -2131906.4498 BOND = 20429.2794 ANGLE = 54375.6118 DIHED = 76093.5697 1-4 NB = 25250.7750 1-4 EEL = 341270.3820 VDWAALS = 230195.2471 EELEC = -2879521.3147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 86910.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644316.1701 EKtot = 488043.2102 EPtot = -2132359.3803 BOND = 20371.7748 ANGLE = 54444.3380 DIHED = 76327.3852 1-4 NB = 25341.5074 1-4 EEL = 341488.1293 VDWAALS = 230186.9290 EELEC = -2880519.4440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 86911.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644312.6898 EKtot = 488021.5299 EPtot = -2132334.2197 BOND = 20366.4513 ANGLE = 54195.9673 DIHED = 76130.1617 1-4 NB = 25463.2742 1-4 EEL = 341678.5236 VDWAALS = 231603.9781 EELEC = -2881772.5758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 86912.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644309.7117 EKtot = 487092.3062 EPtot = -2131402.0179 BOND = 20495.8799 ANGLE = 54328.2370 DIHED = 76384.7900 1-4 NB = 25173.5466 1-4 EEL = 341204.6280 VDWAALS = 229918.4709 EELEC = -2878907.5704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 86913.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644309.8944 EKtot = 487738.7652 EPtot = -2132048.6596 BOND = 20350.0239 ANGLE = 54367.4127 DIHED = 76250.8865 1-4 NB = 25402.8807 1-4 EEL = 341443.4727 VDWAALS = 228761.4411 EELEC = -2878624.7774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 86914.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644316.7896 EKtot = 487309.7413 EPtot = -2131626.5309 BOND = 20466.2604 ANGLE = 54201.0465 DIHED = 76250.5381 1-4 NB = 25227.3766 1-4 EEL = 341177.4723 VDWAALS = 229892.2698 EELEC = -2878841.4946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 86915.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644315.1509 EKtot = 487690.5381 EPtot = -2132005.6890 BOND = 20519.5659 ANGLE = 54503.8235 DIHED = 76265.5015 1-4 NB = 25213.7503 1-4 EEL = 341018.2482 VDWAALS = 231144.9070 EELEC = -2880671.4854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 86916.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644318.8495 EKtot = 488111.3220 EPtot = -2132430.1715 BOND = 20464.1889 ANGLE = 54299.5118 DIHED = 76134.2830 1-4 NB = 25376.5301 1-4 EEL = 341304.4212 VDWAALS = 231956.6597 EELEC = -2881965.7664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 86917.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644315.8543 EKtot = 488117.0295 EPtot = -2132432.8838 BOND = 20442.0394 ANGLE = 54414.1363 DIHED = 76370.7288 1-4 NB = 25384.4445 1-4 EEL = 341528.3120 VDWAALS = 230819.9735 EELEC = -2881392.5185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 86918.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644313.8312 EKtot = 487447.0875 EPtot = -2131760.9187 BOND = 20637.4382 ANGLE = 54483.6963 DIHED = 76172.9371 1-4 NB = 25208.2542 1-4 EEL = 341277.4122 VDWAALS = 229388.1248 EELEC = -2878928.7814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 86919.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644314.3398 EKtot = 487462.2818 EPtot = -2131776.6216 BOND = 20639.4858 ANGLE = 54458.8430 DIHED = 76117.2488 1-4 NB = 25315.9524 1-4 EEL = 341127.7155 VDWAALS = 231681.7443 EELEC = -2881117.6114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 86920.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644320.3261 EKtot = 487945.7043 EPtot = -2132266.0304 BOND = 20356.7120 ANGLE = 54460.2266 DIHED = 76168.1837 1-4 NB = 25287.1993 1-4 EEL = 341492.6712 VDWAALS = 230509.5447 EELEC = -2880540.5679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 86921.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644311.4698 EKtot = 487863.9365 EPtot = -2132175.4063 BOND = 20614.6398 ANGLE = 54267.9261 DIHED = 76148.1472 1-4 NB = 25231.8592 1-4 EEL = 341245.4968 VDWAALS = 229810.2203 EELEC = -2879493.6956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 86922.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644309.7198 EKtot = 487715.5077 EPtot = -2132025.2275 BOND = 20506.4687 ANGLE = 54445.2180 DIHED = 76171.6160 1-4 NB = 25207.7276 1-4 EEL = 341436.5257 VDWAALS = 230578.0289 EELEC = -2880370.8123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 86923.000 TEMP(K) = 318.14 PRESS = 0.0 Etot = -1644310.5441 EKtot = 486667.1650 EPtot = -2130977.7091 BOND = 20511.5249 ANGLE = 54636.6731 DIHED = 76239.7087 1-4 NB = 25258.5271 1-4 EEL = 341262.3762 VDWAALS = 229914.3183 EELEC = -2878800.8374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 86924.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644311.1404 EKtot = 487509.0452 EPtot = -2131820.1856 BOND = 20704.9829 ANGLE = 54565.3091 DIHED = 76017.3513 1-4 NB = 25215.4898 1-4 EEL = 341175.5570 VDWAALS = 229990.7286 EELEC = -2879489.6043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 86925.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644312.5085 EKtot = 487649.3919 EPtot = -2131961.9004 BOND = 20501.1317 ANGLE = 54368.5245 DIHED = 76141.8435 1-4 NB = 25339.9984 1-4 EEL = 341302.7438 VDWAALS = 228803.2469 EELEC = -2878419.3891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 86926.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644315.8764 EKtot = 487377.4759 EPtot = -2131693.3524 BOND = 20396.9892 ANGLE = 54536.4580 DIHED = 76166.2888 1-4 NB = 25273.0343 1-4 EEL = 341095.4983 VDWAALS = 230201.9343 EELEC = -2879363.5552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 86927.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644308.7522 EKtot = 487617.0890 EPtot = -2131925.8412 BOND = 20597.4253 ANGLE = 54502.4843 DIHED = 76115.8470 1-4 NB = 25197.5426 1-4 EEL = 341278.6552 VDWAALS = 231180.0533 EELEC = -2880797.8488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 86928.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644314.6824 EKtot = 488198.4503 EPtot = -2132513.1327 BOND = 20443.5036 ANGLE = 54429.9043 DIHED = 76087.8708 1-4 NB = 25274.4499 1-4 EEL = 341428.6185 VDWAALS = 230971.4253 EELEC = -2881148.9051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 86929.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644313.5078 EKtot = 487753.1953 EPtot = -2132066.7031 BOND = 20463.2810 ANGLE = 54832.2182 DIHED = 76169.2910 1-4 NB = 25172.7502 1-4 EEL = 341096.3133 VDWAALS = 229866.4953 EELEC = -2879667.0520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 86930.000 TEMP(K) = 319.43 PRESS = 0.0 Etot = -1644311.5033 EKtot = 488639.5460 EPtot = -2132951.0493 BOND = 20438.8218 ANGLE = 54410.9422 DIHED = 76052.7041 1-4 NB = 25254.4511 1-4 EEL = 341411.0763 VDWAALS = 231948.8110 EELEC = -2882467.8558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 86931.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644309.2985 EKtot = 488138.5409 EPtot = -2132447.8393 BOND = 20498.6607 ANGLE = 54259.8440 DIHED = 76236.1524 1-4 NB = 25307.8926 1-4 EEL = 341278.9271 VDWAALS = 231201.3945 EELEC = -2881230.7107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 86932.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644309.1158 EKtot = 487017.3174 EPtot = -2131326.4332 BOND = 20541.0322 ANGLE = 54589.6607 DIHED = 76420.8150 1-4 NB = 25366.4733 1-4 EEL = 341500.7879 VDWAALS = 229862.0045 EELEC = -2879607.2067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 86933.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644313.3314 EKtot = 487948.5269 EPtot = -2132261.8583 BOND = 20367.2246 ANGLE = 54345.0409 DIHED = 76155.2775 1-4 NB = 25299.3778 1-4 EEL = 341247.1472 VDWAALS = 230101.4454 EELEC = -2879777.3717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 86934.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644311.4486 EKtot = 488004.8488 EPtot = -2132316.2975 BOND = 20222.3374 ANGLE = 54332.7021 DIHED = 76284.9963 1-4 NB = 25248.0601 1-4 EEL = 341302.6891 VDWAALS = 230864.8799 EELEC = -2880571.9623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 86935.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644314.4354 EKtot = 487906.4417 EPtot = -2132220.8771 BOND = 20443.1724 ANGLE = 54262.2516 DIHED = 76241.3026 1-4 NB = 25289.9808 1-4 EEL = 341398.1241 VDWAALS = 230513.2711 EELEC = -2880368.9798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 86936.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644312.8332 EKtot = 487606.1101 EPtot = -2131918.9433 BOND = 20339.4880 ANGLE = 54344.5448 DIHED = 76197.7179 1-4 NB = 25339.7824 1-4 EEL = 341130.4205 VDWAALS = 230290.8405 EELEC = -2879561.7374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 86937.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644316.0275 EKtot = 488094.0310 EPtot = -2132410.0585 BOND = 20359.9777 ANGLE = 53937.5890 DIHED = 76269.1265 1-4 NB = 25300.1336 1-4 EEL = 341275.3311 VDWAALS = 229933.1953 EELEC = -2879485.4118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 86938.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644306.6272 EKtot = 488206.6717 EPtot = -2132513.2989 BOND = 20646.8033 ANGLE = 54241.3915 DIHED = 76158.3927 1-4 NB = 25248.0119 1-4 EEL = 341185.7884 VDWAALS = 229592.2859 EELEC = -2879585.9727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 86939.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644307.4465 EKtot = 488043.0406 EPtot = -2132350.4871 BOND = 20721.1166 ANGLE = 54233.4857 DIHED = 76268.8098 1-4 NB = 25123.3448 1-4 EEL = 341047.2875 VDWAALS = 230602.4350 EELEC = -2880346.9665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 86940.000 TEMP(K) = 318.31 PRESS = 0.0 Etot = -1644308.1818 EKtot = 486931.9279 EPtot = -2131240.1097 BOND = 20418.1521 ANGLE = 54193.7522 DIHED = 76115.0459 1-4 NB = 25369.0572 1-4 EEL = 341423.1512 VDWAALS = 230715.2549 EELEC = -2879474.5232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 86941.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644312.1861 EKtot = 487340.0950 EPtot = -2131652.2812 BOND = 20386.8459 ANGLE = 54102.2557 DIHED = 76234.8880 1-4 NB = 25285.0499 1-4 EEL = 341482.8364 VDWAALS = 231304.6955 EELEC = -2880448.8526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 86942.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644309.6189 EKtot = 488320.9472 EPtot = -2132630.5661 BOND = 20427.9573 ANGLE = 54194.1139 DIHED = 76200.0478 1-4 NB = 25371.7092 1-4 EEL = 341251.3456 VDWAALS = 231215.9818 EELEC = -2881291.7217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 86943.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644307.0284 EKtot = 487155.2758 EPtot = -2131462.3042 BOND = 20323.0861 ANGLE = 54421.0429 DIHED = 76326.2943 1-4 NB = 25387.2927 1-4 EEL = 341376.7174 VDWAALS = 231347.8998 EELEC = -2880644.6374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 86944.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644312.4708 EKtot = 488173.0693 EPtot = -2132485.5400 BOND = 20349.3171 ANGLE = 54495.2931 DIHED = 76021.8176 1-4 NB = 25248.7808 1-4 EEL = 341215.8607 VDWAALS = 230159.1551 EELEC = -2879975.7643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 86945.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644310.3943 EKtot = 487829.3313 EPtot = -2132139.7256 BOND = 20252.0417 ANGLE = 53941.1069 DIHED = 76257.5106 1-4 NB = 25338.9354 1-4 EEL = 341342.8462 VDWAALS = 230534.7089 EELEC = -2879806.8753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 86946.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644306.4748 EKtot = 487704.9436 EPtot = -2132011.4184 BOND = 20721.1235 ANGLE = 54070.1476 DIHED = 76214.5872 1-4 NB = 25163.1886 1-4 EEL = 341193.3654 VDWAALS = 230772.6908 EELEC = -2880146.5216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 86947.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644309.8144 EKtot = 487005.6341 EPtot = -2131315.4485 BOND = 20296.2413 ANGLE = 54180.5697 DIHED = 76317.7795 1-4 NB = 25123.6624 1-4 EEL = 341128.2226 VDWAALS = 229469.3031 EELEC = -2877831.2271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 86948.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644314.3649 EKtot = 488148.0160 EPtot = -2132462.3809 BOND = 20353.9915 ANGLE = 53961.0418 DIHED = 76143.4438 1-4 NB = 25304.5032 1-4 EEL = 341294.8236 VDWAALS = 232246.0827 EELEC = -2881766.2675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 86949.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644309.8977 EKtot = 487984.0111 EPtot = -2132293.9088 BOND = 20492.0959 ANGLE = 54228.5522 DIHED = 76145.8698 1-4 NB = 25287.7851 1-4 EEL = 341164.7211 VDWAALS = 230714.1061 EELEC = -2880327.0390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 86950.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644305.0151 EKtot = 487581.3297 EPtot = -2131886.3448 BOND = 20429.3422 ANGLE = 54049.2311 DIHED = 76131.8067 1-4 NB = 25311.8872 1-4 EEL = 341360.3620 VDWAALS = 229902.4585 EELEC = -2879071.4326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 86951.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644306.0087 EKtot = 487983.9437 EPtot = -2132289.9523 BOND = 20322.9730 ANGLE = 54203.9014 DIHED = 75969.5466 1-4 NB = 25335.2462 1-4 EEL = 341388.8359 VDWAALS = 231311.3949 EELEC = -2880821.8504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 86952.000 TEMP(K) = 319.65 PRESS = 0.0 Etot = -1644306.3643 EKtot = 488972.8655 EPtot = -2133279.2299 BOND = 20394.2381 ANGLE = 54280.0791 DIHED = 76137.5158 1-4 NB = 25368.0542 1-4 EEL = 341158.3080 VDWAALS = 232256.5731 EELEC = -2882873.9982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 86953.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644308.4948 EKtot = 488125.9525 EPtot = -2132434.4472 BOND = 20464.6070 ANGLE = 54220.3856 DIHED = 76257.0341 1-4 NB = 25270.6832 1-4 EEL = 341005.2594 VDWAALS = 230640.2199 EELEC = -2880292.6364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 86954.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644306.4536 EKtot = 488301.4692 EPtot = -2132607.9227 BOND = 20405.4100 ANGLE = 54015.6861 DIHED = 76091.7632 1-4 NB = 25343.4160 1-4 EEL = 341250.0245 VDWAALS = 230258.0300 EELEC = -2879972.2527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 86955.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644308.2058 EKtot = 487835.3208 EPtot = -2132143.5266 BOND = 20253.7993 ANGLE = 54258.5366 DIHED = 76195.3094 1-4 NB = 25274.6343 1-4 EEL = 341261.8983 VDWAALS = 231528.4969 EELEC = -2880916.2014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 86956.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644305.6670 EKtot = 487164.2901 EPtot = -2131469.9571 BOND = 20407.3443 ANGLE = 54310.7322 DIHED = 76267.5104 1-4 NB = 25451.5695 1-4 EEL = 341416.4196 VDWAALS = 230426.5188 EELEC = -2879750.0518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 86957.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644314.5704 EKtot = 487269.6290 EPtot = -2131584.1994 BOND = 20394.2617 ANGLE = 54005.8080 DIHED = 76274.2751 1-4 NB = 25327.3625 1-4 EEL = 341317.7971 VDWAALS = 228655.5502 EELEC = -2877559.2539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 86958.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644313.3689 EKtot = 487675.5637 EPtot = -2131988.9326 BOND = 20343.2091 ANGLE = 54079.6317 DIHED = 76199.7174 1-4 NB = 25167.2036 1-4 EEL = 341427.7314 VDWAALS = 229647.2541 EELEC = -2878853.6799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 86959.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644316.3122 EKtot = 487755.6959 EPtot = -2132072.0080 BOND = 20420.8346 ANGLE = 54125.7992 DIHED = 76261.3701 1-4 NB = 25244.6743 1-4 EEL = 341115.6366 VDWAALS = 229345.2987 EELEC = -2878585.6214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 86960.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644312.9623 EKtot = 487794.4806 EPtot = -2132107.4428 BOND = 20733.7076 ANGLE = 54151.5557 DIHED = 76071.2888 1-4 NB = 25364.4796 1-4 EEL = 341377.6142 VDWAALS = 232249.3979 EELEC = -2882055.4867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 86961.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644308.6868 EKtot = 487497.2109 EPtot = -2131805.8978 BOND = 20360.6841 ANGLE = 54202.5676 DIHED = 76071.0448 1-4 NB = 25211.1462 1-4 EEL = 341170.0362 VDWAALS = 229798.6628 EELEC = -2878620.0395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 86962.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644307.9638 EKtot = 487590.4111 EPtot = -2131898.3749 BOND = 20817.9367 ANGLE = 54060.4205 DIHED = 76291.4843 1-4 NB = 25193.6044 1-4 EEL = 341160.3649 VDWAALS = 230563.1589 EELEC = -2879985.3446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 86963.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644309.2930 EKtot = 487736.9638 EPtot = -2132046.2568 BOND = 20510.8629 ANGLE = 54140.0670 DIHED = 76306.8057 1-4 NB = 25238.8729 1-4 EEL = 341226.5078 VDWAALS = 229679.1047 EELEC = -2879148.4777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 86964.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644307.0329 EKtot = 487693.5540 EPtot = -2132000.5869 BOND = 20529.8739 ANGLE = 54137.8569 DIHED = 76163.0530 1-4 NB = 25273.7383 1-4 EEL = 341523.5833 VDWAALS = 232670.3906 EELEC = -2882299.0828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 86965.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644307.0650 EKtot = 487990.7401 EPtot = -2132297.8051 BOND = 20526.6491 ANGLE = 54318.2854 DIHED = 76085.5606 1-4 NB = 25151.0659 1-4 EEL = 340876.6288 VDWAALS = 230898.6444 EELEC = -2880154.6394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 86966.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644308.8550 EKtot = 487874.2603 EPtot = -2132183.1154 BOND = 20624.3999 ANGLE = 54239.0595 DIHED = 76102.5385 1-4 NB = 25212.9759 1-4 EEL = 341446.7790 VDWAALS = 231184.6022 EELEC = -2880993.4703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 86967.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644306.3157 EKtot = 487431.4216 EPtot = -2131737.7373 BOND = 20561.7476 ANGLE = 54432.3484 DIHED = 76344.3372 1-4 NB = 25254.2008 1-4 EEL = 341005.1838 VDWAALS = 231829.2330 EELEC = -2881164.7882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 86968.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644314.9477 EKtot = 487672.6240 EPtot = -2131987.5717 BOND = 20423.8538 ANGLE = 54399.6079 DIHED = 76235.3464 1-4 NB = 25141.4314 1-4 EEL = 341285.4172 VDWAALS = 230059.9328 EELEC = -2879533.1612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 86969.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644307.5055 EKtot = 487442.2516 EPtot = -2131749.7571 BOND = 20597.0118 ANGLE = 54408.5643 DIHED = 76244.5294 1-4 NB = 25180.7883 1-4 EEL = 340991.1093 VDWAALS = 228860.7766 EELEC = -2878032.5369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 86970.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644310.8811 EKtot = 487114.9866 EPtot = -2131425.8677 BOND = 20463.4028 ANGLE = 54393.6036 DIHED = 76219.8157 1-4 NB = 25179.8574 1-4 EEL = 341099.9585 VDWAALS = 229984.9476 EELEC = -2878767.4534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 86971.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644313.1217 EKtot = 487389.8931 EPtot = -2131703.0148 BOND = 20221.2686 ANGLE = 53953.2714 DIHED = 76164.4987 1-4 NB = 25305.3404 1-4 EEL = 341380.6423 VDWAALS = 230532.3408 EELEC = -2879260.3769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 86972.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644310.3587 EKtot = 488621.2731 EPtot = -2132931.6318 BOND = 20628.7848 ANGLE = 54156.8805 DIHED = 76187.5392 1-4 NB = 25254.0159 1-4 EEL = 341017.0373 VDWAALS = 231301.3741 EELEC = -2881477.2637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 86973.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644309.4076 EKtot = 487839.4250 EPtot = -2132148.8326 BOND = 20481.2849 ANGLE = 54078.8761 DIHED = 76213.3664 1-4 NB = 25250.0610 1-4 EEL = 341342.0188 VDWAALS = 230797.4044 EELEC = -2880311.8442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 86974.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644309.7717 EKtot = 487203.4163 EPtot = -2131513.1880 BOND = 20276.2912 ANGLE = 54304.2209 DIHED = 76196.4468 1-4 NB = 25307.6278 1-4 EEL = 341281.1163 VDWAALS = 230636.2736 EELEC = -2879515.1646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 86975.000 TEMP(K) = 318.23 PRESS = 0.0 Etot = -1644308.3382 EKtot = 486811.9620 EPtot = -2131120.3002 BOND = 19983.4324 ANGLE = 54445.1964 DIHED = 76181.8276 1-4 NB = 25230.4526 1-4 EEL = 341297.9923 VDWAALS = 229777.9762 EELEC = -2878037.1776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 86976.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644307.0948 EKtot = 487548.5935 EPtot = -2131855.6882 BOND = 20308.8617 ANGLE = 53973.8559 DIHED = 76165.9969 1-4 NB = 25212.7356 1-4 EEL = 341280.8385 VDWAALS = 230280.9899 EELEC = -2879078.9668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 86977.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644310.3421 EKtot = 487996.3897 EPtot = -2132306.7318 BOND = 20542.4349 ANGLE = 53961.2571 DIHED = 76191.1846 1-4 NB = 25297.4885 1-4 EEL = 341164.3111 VDWAALS = 229278.5405 EELEC = -2878741.9485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 86978.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644308.7715 EKtot = 487293.2139 EPtot = -2131601.9854 BOND = 20526.7067 ANGLE = 54341.0144 DIHED = 76034.9345 1-4 NB = 25320.6362 1-4 EEL = 341092.4127 VDWAALS = 231175.4362 EELEC = -2880093.1261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 86979.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644308.9299 EKtot = 487759.6385 EPtot = -2132068.5683 BOND = 20514.4717 ANGLE = 53979.1516 DIHED = 75972.0908 1-4 NB = 25303.3958 1-4 EEL = 341413.0107 VDWAALS = 230639.7269 EELEC = -2879890.4158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 86980.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644307.7010 EKtot = 487275.1206 EPtot = -2131582.8216 BOND = 20447.2732 ANGLE = 54146.4867 DIHED = 76185.8340 1-4 NB = 25245.7100 1-4 EEL = 341255.9890 VDWAALS = 231440.5237 EELEC = -2880304.6381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 86981.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644312.7040 EKtot = 486963.5008 EPtot = -2131276.2048 BOND = 20557.1766 ANGLE = 54330.4966 DIHED = 76237.1543 1-4 NB = 25160.4377 1-4 EEL = 340903.5725 VDWAALS = 228902.5527 EELEC = -2877367.5952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 86982.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644307.9986 EKtot = 487484.0753 EPtot = -2131792.0739 BOND = 20545.8615 ANGLE = 54327.3574 DIHED = 76249.8545 1-4 NB = 25208.3937 1-4 EEL = 341037.3555 VDWAALS = 229367.6269 EELEC = -2878528.5234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 86983.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644310.6397 EKtot = 487830.9326 EPtot = -2132141.5723 BOND = 20126.3592 ANGLE = 54011.9358 DIHED = 76255.6373 1-4 NB = 25260.2514 1-4 EEL = 341424.1222 VDWAALS = 230712.4028 EELEC = -2879932.2809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 86984.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644314.4099 EKtot = 488429.6046 EPtot = -2132744.0145 BOND = 20381.0261 ANGLE = 54278.0330 DIHED = 76095.0062 1-4 NB = 25138.4584 1-4 EEL = 341039.9959 VDWAALS = 230727.6607 EELEC = -2880404.1948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 86985.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644308.1299 EKtot = 487532.1725 EPtot = -2131840.3023 BOND = 20254.0456 ANGLE = 54103.4239 DIHED = 76171.2241 1-4 NB = 25442.9386 1-4 EEL = 341345.6460 VDWAALS = 230813.3238 EELEC = -2879970.9044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4271E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 86986.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644310.4215 EKtot = 488308.3584 EPtot = -2132618.7799 BOND = 20484.8793 ANGLE = 54157.6881 DIHED = 76063.5257 1-4 NB = 25234.6316 1-4 EEL = 341446.0298 VDWAALS = 230647.6271 EELEC = -2880653.1615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 86987.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644309.6353 EKtot = 487343.3567 EPtot = -2131652.9921 BOND = 20679.1974 ANGLE = 54291.1529 DIHED = 76331.1386 1-4 NB = 25300.5193 1-4 EEL = 341122.6641 VDWAALS = 231313.0535 EELEC = -2880690.7179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 86988.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644310.8211 EKtot = 488018.3386 EPtot = -2132329.1596 BOND = 20403.8688 ANGLE = 54058.8216 DIHED = 76221.8671 1-4 NB = 25388.4234 1-4 EEL = 341331.7465 VDWAALS = 230735.7992 EELEC = -2880469.6863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 86989.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644309.1463 EKtot = 487812.4342 EPtot = -2132121.5805 BOND = 20441.5853 ANGLE = 54395.9115 DIHED = 76277.2153 1-4 NB = 25196.5913 1-4 EEL = 341358.4996 VDWAALS = 231522.2421 EELEC = -2881313.6255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 86990.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644310.0594 EKtot = 488343.7970 EPtot = -2132653.8564 BOND = 20400.0188 ANGLE = 54049.7390 DIHED = 76272.8349 1-4 NB = 25280.2329 1-4 EEL = 341019.8773 VDWAALS = 230657.1118 EELEC = -2880333.6712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 86991.000 TEMP(K) = 318.11 PRESS = 0.0 Etot = -1644305.0423 EKtot = 486624.0488 EPtot = -2130929.0911 BOND = 20304.4403 ANGLE = 54403.0369 DIHED = 76324.4198 1-4 NB = 25304.4871 1-4 EEL = 341158.6226 VDWAALS = 230242.3262 EELEC = -2878666.4239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 86992.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644305.2671 EKtot = 487952.6609 EPtot = -2132257.9280 BOND = 20527.2624 ANGLE = 54338.2603 DIHED = 76295.6361 1-4 NB = 25297.5982 1-4 EEL = 341088.4989 VDWAALS = 230951.8261 EELEC = -2880757.0100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 86993.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644311.6837 EKtot = 487941.0094 EPtot = -2132252.6930 BOND = 20471.1340 ANGLE = 54058.3803 DIHED = 76128.2653 1-4 NB = 25271.5897 1-4 EEL = 341282.7570 VDWAALS = 230739.2274 EELEC = -2880204.0468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 86994.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644314.4471 EKtot = 488338.5478 EPtot = -2132652.9949 BOND = 20625.0621 ANGLE = 54098.5846 DIHED = 76272.8783 1-4 NB = 25287.0529 1-4 EEL = 341097.4047 VDWAALS = 229039.0759 EELEC = -2879073.0534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 86995.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644312.3227 EKtot = 487264.9364 EPtot = -2131577.2590 BOND = 20606.9175 ANGLE = 53889.1628 DIHED = 76218.2852 1-4 NB = 25318.0781 1-4 EEL = 341342.4655 VDWAALS = 230288.3169 EELEC = -2879240.4850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 86996.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644315.1615 EKtot = 488463.6525 EPtot = -2132778.8140 BOND = 20434.7137 ANGLE = 54174.7323 DIHED = 76272.2700 1-4 NB = 25342.8899 1-4 EEL = 341520.6728 VDWAALS = 231172.5302 EELEC = -2881696.6230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 86997.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644307.1718 EKtot = 487581.5405 EPtot = -2131888.7123 BOND = 20462.5883 ANGLE = 54568.2129 DIHED = 76169.1330 1-4 NB = 25182.5290 1-4 EEL = 340915.6178 VDWAALS = 229564.5518 EELEC = -2878751.3451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 86998.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644315.1024 EKtot = 487653.0817 EPtot = -2131968.1841 BOND = 20364.1439 ANGLE = 54427.1115 DIHED = 76349.8805 1-4 NB = 25293.3761 1-4 EEL = 341263.8469 VDWAALS = 231516.9516 EELEC = -2881183.4946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 86999.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644311.2483 EKtot = 488025.5999 EPtot = -2132336.8482 BOND = 20315.7038 ANGLE = 54178.5845 DIHED = 76155.3928 1-4 NB = 25367.6659 1-4 EEL = 341374.4950 VDWAALS = 231236.3850 EELEC = -2880965.0751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 87000.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644309.0010 EKtot = 487896.1108 EPtot = -2132205.1118 BOND = 20396.4797 ANGLE = 54388.0513 DIHED = 76242.6301 1-4 NB = 25174.9729 1-4 EEL = 341313.3374 VDWAALS = 232220.2113 EELEC = -2881940.7945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 87001.000 TEMP(K) = 319.48 PRESS = 0.0 Etot = -1644309.5701 EKtot = 488710.5698 EPtot = -2133020.1399 BOND = 20294.1322 ANGLE = 54192.8431 DIHED = 76095.2808 1-4 NB = 25350.4584 1-4 EEL = 341352.7389 VDWAALS = 230588.6890 EELEC = -2880894.2823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 87002.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644313.3735 EKtot = 488155.6461 EPtot = -2132469.0196 BOND = 20617.1727 ANGLE = 54129.0451 DIHED = 76204.0116 1-4 NB = 25172.4899 1-4 EEL = 341184.4560 VDWAALS = 230527.0136 EELEC = -2880303.2085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 87003.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644309.7627 EKtot = 487876.4989 EPtot = -2132186.2616 BOND = 20365.9848 ANGLE = 54637.6244 DIHED = 76344.3869 1-4 NB = 25300.7859 1-4 EEL = 341115.9004 VDWAALS = 230280.9293 EELEC = -2880231.8733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 87004.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644313.3025 EKtot = 488547.3602 EPtot = -2132860.6628 BOND = 20457.4867 ANGLE = 54470.2909 DIHED = 76313.4791 1-4 NB = 25174.3107 1-4 EEL = 340927.4038 VDWAALS = 230370.0996 EELEC = -2880573.7335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 87005.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644314.2097 EKtot = 487888.0303 EPtot = -2132202.2400 BOND = 20524.0068 ANGLE = 54236.2597 DIHED = 76101.5701 1-4 NB = 25245.2244 1-4 EEL = 341471.1411 VDWAALS = 231373.7847 EELEC = -2881154.2268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 87006.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644312.2300 EKtot = 488659.7103 EPtot = -2132971.9403 BOND = 20440.8892 ANGLE = 54258.6555 DIHED = 76235.0052 1-4 NB = 25245.4180 1-4 EEL = 341207.3685 VDWAALS = 229733.3793 EELEC = -2880092.6560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 87007.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644316.7063 EKtot = 487886.9494 EPtot = -2132203.6557 BOND = 20361.0317 ANGLE = 54277.0037 DIHED = 76088.7507 1-4 NB = 25340.0921 1-4 EEL = 341259.5422 VDWAALS = 230932.3453 EELEC = -2880462.4214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 87008.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644312.9328 EKtot = 487561.2847 EPtot = -2131874.2176 BOND = 20511.7251 ANGLE = 54317.4490 DIHED = 76198.1855 1-4 NB = 25176.4886 1-4 EEL = 341242.2907 VDWAALS = 230012.3813 EELEC = -2879332.7378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 87009.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644312.6049 EKtot = 487622.8622 EPtot = -2131935.4672 BOND = 20343.0417 ANGLE = 54247.0434 DIHED = 76209.8208 1-4 NB = 25275.2439 1-4 EEL = 341739.0563 VDWAALS = 230250.5658 EELEC = -2880000.2391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 87010.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644308.9596 EKtot = 487765.5318 EPtot = -2132074.4914 BOND = 20418.8788 ANGLE = 54460.1885 DIHED = 76156.1295 1-4 NB = 25253.5089 1-4 EEL = 341078.1605 VDWAALS = 230373.7052 EELEC = -2879815.0628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 87011.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644313.4470 EKtot = 487536.8418 EPtot = -2131850.2888 BOND = 20463.8415 ANGLE = 54220.9634 DIHED = 76147.6787 1-4 NB = 25320.5418 1-4 EEL = 341224.5748 VDWAALS = 230628.6406 EELEC = -2879856.5296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 87012.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644314.9766 EKtot = 487798.1700 EPtot = -2132113.1466 BOND = 20343.0703 ANGLE = 54317.5580 DIHED = 76040.0524 1-4 NB = 25252.8205 1-4 EEL = 341155.0347 VDWAALS = 228776.7462 EELEC = -2877998.4286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 87013.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644316.7158 EKtot = 488211.3367 EPtot = -2132528.0525 BOND = 20412.9317 ANGLE = 54103.4014 DIHED = 76287.5673 1-4 NB = 25144.0501 1-4 EEL = 341199.0430 VDWAALS = 230603.0550 EELEC = -2880278.1010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 87014.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644314.0791 EKtot = 487661.4877 EPtot = -2131975.5668 BOND = 20506.3251 ANGLE = 54106.0756 DIHED = 76285.0518 1-4 NB = 25424.1949 1-4 EEL = 341402.9342 VDWAALS = 231440.7565 EELEC = -2881140.9050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 87015.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644317.5058 EKtot = 488053.4377 EPtot = -2132370.9435 BOND = 20281.1310 ANGLE = 54151.4086 DIHED = 76175.2446 1-4 NB = 25346.1765 1-4 EEL = 341475.7562 VDWAALS = 230908.6651 EELEC = -2880709.3254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 87016.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644308.4332 EKtot = 487852.0883 EPtot = -2132160.5215 BOND = 20547.2246 ANGLE = 54587.6307 DIHED = 76220.3038 1-4 NB = 25271.1764 1-4 EEL = 341396.7992 VDWAALS = 230269.9808 EELEC = -2880453.6368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 87017.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644313.1855 EKtot = 488535.2927 EPtot = -2132848.4782 BOND = 20668.5759 ANGLE = 54152.3549 DIHED = 76148.9649 1-4 NB = 25310.8685 1-4 EEL = 340903.4471 VDWAALS = 231434.8030 EELEC = -2881467.4927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 87018.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644315.8091 EKtot = 487935.8790 EPtot = -2132251.6881 BOND = 20342.7757 ANGLE = 54344.1606 DIHED = 76394.4142 1-4 NB = 25262.9912 1-4 EEL = 341244.8760 VDWAALS = 231734.1780 EELEC = -2881575.0838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 87019.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644310.7335 EKtot = 487889.7264 EPtot = -2132200.4599 BOND = 20654.2414 ANGLE = 53984.2325 DIHED = 76390.3546 1-4 NB = 25209.1608 1-4 EEL = 341094.6728 VDWAALS = 229893.7577 EELEC = -2879426.8798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 87020.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644312.8770 EKtot = 487320.5169 EPtot = -2131633.3940 BOND = 20405.8205 ANGLE = 54651.8840 DIHED = 76309.2604 1-4 NB = 25271.3893 1-4 EEL = 341222.5252 VDWAALS = 231820.5930 EELEC = -2881314.8663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 87021.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644311.6235 EKtot = 487659.1221 EPtot = -2131970.7456 BOND = 20635.1967 ANGLE = 54370.8977 DIHED = 76277.8716 1-4 NB = 25322.8441 1-4 EEL = 341230.2065 VDWAALS = 230844.9433 EELEC = -2880652.7055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 87022.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644308.8151 EKtot = 487744.1229 EPtot = -2132052.9380 BOND = 20638.7465 ANGLE = 54319.8768 DIHED = 76215.3130 1-4 NB = 25201.3617 1-4 EEL = 341068.4312 VDWAALS = 231060.1584 EELEC = -2880556.8256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 87023.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644306.4000 EKtot = 487255.7954 EPtot = -2131562.1953 BOND = 20483.6162 ANGLE = 54512.2146 DIHED = 76257.1463 1-4 NB = 25182.2761 1-4 EEL = 341189.4066 VDWAALS = 229586.2596 EELEC = -2878773.1148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 87024.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644308.7369 EKtot = 488126.2380 EPtot = -2132434.9749 BOND = 20480.9387 ANGLE = 54334.2862 DIHED = 76125.3420 1-4 NB = 25153.9382 1-4 EEL = 341095.8924 VDWAALS = 230945.6130 EELEC = -2880570.9854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 87025.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644308.9242 EKtot = 487874.3459 EPtot = -2132183.2701 BOND = 20490.7700 ANGLE = 54632.0620 DIHED = 76266.4870 1-4 NB = 25255.1916 1-4 EEL = 341307.7047 VDWAALS = 231270.3583 EELEC = -2881405.8437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 87026.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644311.2162 EKtot = 487502.1416 EPtot = -2131813.3578 BOND = 20688.1291 ANGLE = 54279.5359 DIHED = 76105.7508 1-4 NB = 25262.0410 1-4 EEL = 341316.2168 VDWAALS = 230467.9445 EELEC = -2879932.9758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 87027.000 TEMP(K) = 319.54 PRESS = 0.0 Etot = -1644311.8529 EKtot = 488811.0969 EPtot = -2133122.9497 BOND = 20424.0458 ANGLE = 54320.1690 DIHED = 76092.4020 1-4 NB = 25262.2174 1-4 EEL = 341437.3108 VDWAALS = 230185.9706 EELEC = -2880845.0653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 87028.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644303.4418 EKtot = 487404.7599 EPtot = -2131708.2018 BOND = 20565.1690 ANGLE = 54627.8075 DIHED = 76240.6775 1-4 NB = 25473.1262 1-4 EEL = 341405.5675 VDWAALS = 230854.3117 EELEC = -2880874.8612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 87029.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644309.3005 EKtot = 488332.0676 EPtot = -2132641.3681 BOND = 20422.0641 ANGLE = 54372.0086 DIHED = 76184.3800 1-4 NB = 25334.1794 1-4 EEL = 341296.1074 VDWAALS = 231706.1810 EELEC = -2881956.2887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 87030.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644313.3969 EKtot = 487900.2449 EPtot = -2132213.6418 BOND = 20504.2980 ANGLE = 54201.8598 DIHED = 76255.7570 1-4 NB = 25199.5781 1-4 EEL = 341132.9974 VDWAALS = 230588.9801 EELEC = -2880097.1123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 87031.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644311.7032 EKtot = 488204.0369 EPtot = -2132515.7402 BOND = 20506.8872 ANGLE = 54319.6664 DIHED = 76193.8017 1-4 NB = 25275.7476 1-4 EEL = 341339.5359 VDWAALS = 231032.3236 EELEC = -2881183.7026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 87032.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644312.0359 EKtot = 487529.0091 EPtot = -2131841.0450 BOND = 20602.7950 ANGLE = 54031.8344 DIHED = 76026.6901 1-4 NB = 25265.4869 1-4 EEL = 341477.7225 VDWAALS = 230311.2613 EELEC = -2879556.8352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 87033.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644310.1794 EKtot = 487778.2770 EPtot = -2132088.4565 BOND = 20484.7840 ANGLE = 54323.9178 DIHED = 76338.9160 1-4 NB = 25250.9563 1-4 EEL = 341215.3414 VDWAALS = 229948.4041 EELEC = -2879650.7761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 87034.000 TEMP(K) = 319.43 PRESS = 0.0 Etot = -1644310.5571 EKtot = 488639.9958 EPtot = -2132950.5529 BOND = 20382.3787 ANGLE = 54145.4076 DIHED = 76165.3639 1-4 NB = 25261.0604 1-4 EEL = 341125.8779 VDWAALS = 231803.8850 EELEC = -2881834.5263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 87035.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644305.7992 EKtot = 487619.1288 EPtot = -2131924.9280 BOND = 20288.5589 ANGLE = 54121.1771 DIHED = 76254.8493 1-4 NB = 25342.1678 1-4 EEL = 341476.2103 VDWAALS = 231473.5762 EELEC = -2880881.4676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 87036.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644314.2884 EKtot = 488486.6625 EPtot = -2132800.9509 BOND = 20512.4123 ANGLE = 54078.8360 DIHED = 76299.2269 1-4 NB = 25197.9323 1-4 EEL = 340950.6282 VDWAALS = 231064.3688 EELEC = -2880904.3554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 87037.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644311.4798 EKtot = 487278.9825 EPtot = -2131590.4623 BOND = 20745.0550 ANGLE = 53907.6313 DIHED = 76190.2572 1-4 NB = 25220.9752 1-4 EEL = 340978.2198 VDWAALS = 230070.9532 EELEC = -2878703.5540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 87038.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644310.1222 EKtot = 487467.9960 EPtot = -2131778.1182 BOND = 20584.5047 ANGLE = 54225.8336 DIHED = 76171.2615 1-4 NB = 25292.3479 1-4 EEL = 341029.2259 VDWAALS = 229618.3044 EELEC = -2878699.5961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 87039.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644309.4833 EKtot = 487556.1349 EPtot = -2131865.6182 BOND = 20414.9240 ANGLE = 54614.6775 DIHED = 76275.1972 1-4 NB = 25193.7882 1-4 EEL = 341078.9028 VDWAALS = 229867.3094 EELEC = -2879310.4172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 87040.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644313.3290 EKtot = 487535.2399 EPtot = -2131848.5689 BOND = 20267.1049 ANGLE = 54201.0646 DIHED = 76162.3420 1-4 NB = 25334.2816 1-4 EEL = 341205.3494 VDWAALS = 229750.4317 EELEC = -2878769.1431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 87041.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644310.1501 EKtot = 488152.2686 EPtot = -2132462.4187 BOND = 20343.2004 ANGLE = 54340.6925 DIHED = 76230.7314 1-4 NB = 25199.8125 1-4 EEL = 341249.4380 VDWAALS = 229549.0767 EELEC = -2879375.3702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 87042.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644310.0533 EKtot = 487636.3751 EPtot = -2131946.4284 BOND = 20459.4233 ANGLE = 54319.9956 DIHED = 76429.6830 1-4 NB = 25262.7511 1-4 EEL = 340983.7028 VDWAALS = 231207.4826 EELEC = -2880609.4669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 87043.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644310.7412 EKtot = 487759.3252 EPtot = -2132070.0664 BOND = 20338.5291 ANGLE = 54302.8947 DIHED = 76275.8831 1-4 NB = 25418.5988 1-4 EEL = 341388.6780 VDWAALS = 230684.8138 EELEC = -2880479.4639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 87044.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644313.8773 EKtot = 487541.2122 EPtot = -2131855.0895 BOND = 20439.2446 ANGLE = 54527.9155 DIHED = 76247.8364 1-4 NB = 25272.8347 1-4 EEL = 341091.4394 VDWAALS = 230633.4079 EELEC = -2880067.7679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 87045.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644314.0264 EKtot = 487794.1753 EPtot = -2132108.2017 BOND = 20621.8973 ANGLE = 54202.2289 DIHED = 76113.2161 1-4 NB = 25259.8867 1-4 EEL = 341112.7631 VDWAALS = 230711.3960 EELEC = -2880129.5899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 87046.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644313.5335 EKtot = 487646.5057 EPtot = -2131960.0392 BOND = 20296.3498 ANGLE = 54231.0324 DIHED = 76242.1230 1-4 NB = 25284.1407 1-4 EEL = 341081.1154 VDWAALS = 230252.9738 EELEC = -2879347.7743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 87047.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644311.8471 EKtot = 488319.2026 EPtot = -2132631.0497 BOND = 20471.3900 ANGLE = 54139.8998 DIHED = 76196.5773 1-4 NB = 25298.5709 1-4 EEL = 341287.8693 VDWAALS = 230144.6533 EELEC = -2880170.0103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 87048.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644309.2473 EKtot = 488191.5365 EPtot = -2132500.7838 BOND = 20506.4552 ANGLE = 54429.9302 DIHED = 76237.6936 1-4 NB = 25282.0761 1-4 EEL = 341173.2919 VDWAALS = 230305.0687 EELEC = -2880435.2995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 87049.000 TEMP(K) = 319.58 PRESS = 0.0 Etot = -1644308.6370 EKtot = 488872.2206 EPtot = -2133180.8575 BOND = 20504.6728 ANGLE = 54298.2111 DIHED = 76197.6705 1-4 NB = 25187.0865 1-4 EEL = 340944.5296 VDWAALS = 231180.2076 EELEC = -2881493.2357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 87050.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644308.5686 EKtot = 487903.5943 EPtot = -2132212.1630 BOND = 20689.8497 ANGLE = 54389.0456 DIHED = 76325.1615 1-4 NB = 25201.2720 1-4 EEL = 341002.0422 VDWAALS = 230295.8953 EELEC = -2880115.4292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 87051.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644313.5173 EKtot = 488168.1881 EPtot = -2132481.7053 BOND = 20472.9049 ANGLE = 54163.2548 DIHED = 76311.6132 1-4 NB = 25254.0788 1-4 EEL = 341353.2270 VDWAALS = 229479.0246 EELEC = -2879515.8087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 87052.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644310.2977 EKtot = 488330.9543 EPtot = -2132641.2520 BOND = 20170.3630 ANGLE = 54499.1154 DIHED = 76328.3976 1-4 NB = 25414.1891 1-4 EEL = 341379.4336 VDWAALS = 231836.3396 EELEC = -2882269.0903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 87053.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644320.2421 EKtot = 488072.8418 EPtot = -2132393.0839 BOND = 20448.6040 ANGLE = 54338.7275 DIHED = 76149.6746 1-4 NB = 25210.2809 1-4 EEL = 341433.1838 VDWAALS = 229719.3336 EELEC = -2879692.8883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 87054.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644312.8327 EKtot = 488274.0941 EPtot = -2132586.9268 BOND = 20571.1271 ANGLE = 54232.5743 DIHED = 76317.0273 1-4 NB = 25311.2262 1-4 EEL = 341374.7641 VDWAALS = 230285.2066 EELEC = -2880678.8524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 87055.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644309.4185 EKtot = 487315.3084 EPtot = -2131624.7268 BOND = 20281.9228 ANGLE = 54501.8527 DIHED = 76332.0628 1-4 NB = 25224.9600 1-4 EEL = 341332.4131 VDWAALS = 230974.8902 EELEC = -2880272.8283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 87056.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644305.2914 EKtot = 487253.8602 EPtot = -2131559.1516 BOND = 20287.5506 ANGLE = 54419.0290 DIHED = 76224.2988 1-4 NB = 25268.8142 1-4 EEL = 341365.1135 VDWAALS = 231191.6005 EELEC = -2880315.5582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 87057.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644311.1368 EKtot = 487652.7935 EPtot = -2131963.9303 BOND = 20546.2726 ANGLE = 54374.5132 DIHED = 76158.6044 1-4 NB = 25259.4211 1-4 EEL = 341376.4829 VDWAALS = 229939.3852 EELEC = -2879618.6097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 87058.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644312.3492 EKtot = 488105.5467 EPtot = -2132417.8959 BOND = 20688.9137 ANGLE = 54020.7721 DIHED = 76180.3131 1-4 NB = 25412.7156 1-4 EEL = 341563.7951 VDWAALS = 231265.8415 EELEC = -2881550.2471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 87059.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644311.7209 EKtot = 488086.5284 EPtot = -2132398.2493 BOND = 20527.5431 ANGLE = 54421.0481 DIHED = 76139.7338 1-4 NB = 25218.3185 1-4 EEL = 341073.8335 VDWAALS = 230997.6624 EELEC = -2880776.3887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 87060.000 TEMP(K) = 319.50 PRESS = 0.0 Etot = -1644310.1239 EKtot = 488749.0136 EPtot = -2133059.1376 BOND = 20384.4594 ANGLE = 54147.1263 DIHED = 76320.0321 1-4 NB = 25208.0076 1-4 EEL = 341178.1071 VDWAALS = 230426.7570 EELEC = -2880723.6271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 87061.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644314.6911 EKtot = 488576.5902 EPtot = -2132891.2813 BOND = 20395.9611 ANGLE = 54121.7904 DIHED = 76504.1246 1-4 NB = 25390.8541 1-4 EEL = 341245.3197 VDWAALS = 230118.6571 EELEC = -2880667.9884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 87062.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644308.1363 EKtot = 487695.0488 EPtot = -2132003.1851 BOND = 20451.7860 ANGLE = 54211.7984 DIHED = 76332.5469 1-4 NB = 25280.3418 1-4 EEL = 341515.3558 VDWAALS = 231258.6391 EELEC = -2881053.6532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 87063.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644306.0802 EKtot = 487043.8695 EPtot = -2131349.9497 BOND = 20660.4430 ANGLE = 54308.9777 DIHED = 76279.8912 1-4 NB = 25244.1780 1-4 EEL = 341004.1027 VDWAALS = 230909.5305 EELEC = -2879757.0728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 87064.000 TEMP(K) = 319.45 PRESS = 0.0 Etot = -1644308.7839 EKtot = 488672.6099 EPtot = -2132981.3939 BOND = 20495.9441 ANGLE = 54402.8299 DIHED = 76211.0817 1-4 NB = 25252.3189 1-4 EEL = 341043.2657 VDWAALS = 232001.5203 EELEC = -2882388.3544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 87065.000 TEMP(K) = 319.88 PRESS = 0.0 Etot = -1644309.9340 EKtot = 489329.5659 EPtot = -2133639.4999 BOND = 20426.4634 ANGLE = 54569.8016 DIHED = 76228.8593 1-4 NB = 25251.8027 1-4 EEL = 341292.2549 VDWAALS = 231897.7605 EELEC = -2883306.4423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 87066.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644312.7091 EKtot = 487662.5798 EPtot = -2131975.2890 BOND = 20435.6294 ANGLE = 54186.7885 DIHED = 76270.7354 1-4 NB = 25391.4840 1-4 EEL = 341225.5330 VDWAALS = 231168.2655 EELEC = -2880653.7247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 87067.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644314.3463 EKtot = 488119.2803 EPtot = -2132433.6266 BOND = 20470.4202 ANGLE = 54475.9510 DIHED = 76189.0446 1-4 NB = 25223.1364 1-4 EEL = 341445.4560 VDWAALS = 231194.9017 EELEC = -2881432.5365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 87068.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644312.7217 EKtot = 487495.6081 EPtot = -2131808.3299 BOND = 20318.2948 ANGLE = 54477.0158 DIHED = 76305.3991 1-4 NB = 25308.5719 1-4 EEL = 341209.2823 VDWAALS = 229459.7531 EELEC = -2878886.6470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 87069.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644311.0302 EKtot = 488254.9556 EPtot = -2132565.9858 BOND = 20356.9799 ANGLE = 54272.2393 DIHED = 76209.1201 1-4 NB = 25302.5291 1-4 EEL = 341248.2710 VDWAALS = 230331.5950 EELEC = -2880286.7203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 87070.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644309.8539 EKtot = 488205.0489 EPtot = -2132514.9028 BOND = 20509.8913 ANGLE = 54562.8179 DIHED = 76233.7871 1-4 NB = 25193.0210 1-4 EEL = 340940.1496 VDWAALS = 230527.0017 EELEC = -2880481.5713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 87071.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644313.3213 EKtot = 487716.5716 EPtot = -2132029.8928 BOND = 20486.7701 ANGLE = 54723.6886 DIHED = 76156.3841 1-4 NB = 25337.4696 1-4 EEL = 341329.9345 VDWAALS = 229357.5700 EELEC = -2879421.7097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 87072.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644310.3001 EKtot = 487738.8751 EPtot = -2132049.1752 BOND = 20510.9544 ANGLE = 54542.8084 DIHED = 76359.3388 1-4 NB = 25235.0341 1-4 EEL = 341181.1905 VDWAALS = 231081.5139 EELEC = -2880960.0154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 87073.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644313.4745 EKtot = 487636.1714 EPtot = -2131949.6459 BOND = 20430.9826 ANGLE = 54294.8424 DIHED = 76291.6788 1-4 NB = 25342.2499 1-4 EEL = 341164.6797 VDWAALS = 229859.7040 EELEC = -2879333.7832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 87074.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644307.7452 EKtot = 487976.6666 EPtot = -2132284.4118 BOND = 20590.1517 ANGLE = 54231.5038 DIHED = 76350.4368 1-4 NB = 25179.9887 1-4 EEL = 341298.6577 VDWAALS = 231827.7766 EELEC = -2881762.9272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 87075.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644307.9194 EKtot = 487729.9276 EPtot = -2132037.8469 BOND = 20501.8240 ANGLE = 54377.3785 DIHED = 76194.0119 1-4 NB = 25300.2871 1-4 EEL = 341383.6736 VDWAALS = 230468.0719 EELEC = -2880263.0939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 87076.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644313.4892 EKtot = 488623.6577 EPtot = -2132937.1469 BOND = 20681.5019 ANGLE = 54430.6433 DIHED = 76164.4389 1-4 NB = 25213.1934 1-4 EEL = 341245.9360 VDWAALS = 230389.4261 EELEC = -2881062.2867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 87077.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644313.8737 EKtot = 488308.8862 EPtot = -2132622.7599 BOND = 20438.7698 ANGLE = 54790.5487 DIHED = 76057.8480 1-4 NB = 25287.3032 1-4 EEL = 341458.9669 VDWAALS = 231573.3238 EELEC = -2882229.5203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 87078.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644314.2275 EKtot = 488227.2731 EPtot = -2132541.5007 BOND = 20458.4870 ANGLE = 54416.3006 DIHED = 76067.5271 1-4 NB = 25255.9715 1-4 EEL = 341238.1078 VDWAALS = 230800.4057 EELEC = -2880778.3004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 87079.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644310.2466 EKtot = 487694.7440 EPtot = -2132004.9906 BOND = 20449.4578 ANGLE = 54288.9783 DIHED = 76307.9966 1-4 NB = 25260.4456 1-4 EEL = 341497.1756 VDWAALS = 231062.5223 EELEC = -2880871.5668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 87080.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644307.1129 EKtot = 487091.5730 EPtot = -2131398.6859 BOND = 20503.2303 ANGLE = 54718.2036 DIHED = 76377.0801 1-4 NB = 25289.0221 1-4 EEL = 341388.5972 VDWAALS = 230831.4362 EELEC = -2880506.2555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 87081.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644312.5045 EKtot = 487860.7385 EPtot = -2132173.2430 BOND = 20488.0197 ANGLE = 54358.7906 DIHED = 76431.9830 1-4 NB = 25340.4190 1-4 EEL = 341279.1934 VDWAALS = 231043.2363 EELEC = -2881114.8850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 87082.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644314.0185 EKtot = 488386.9831 EPtot = -2132701.0017 BOND = 20499.2481 ANGLE = 54220.6395 DIHED = 76212.7882 1-4 NB = 25264.9669 1-4 EEL = 341331.5378 VDWAALS = 230444.3960 EELEC = -2880674.5782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 87083.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644309.6798 EKtot = 488161.8706 EPtot = -2132471.5504 BOND = 20276.5811 ANGLE = 54464.8196 DIHED = 76218.9474 1-4 NB = 25354.9503 1-4 EEL = 341419.6008 VDWAALS = 230699.7100 EELEC = -2880906.1596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 87084.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644314.5795 EKtot = 488300.0775 EPtot = -2132614.6569 BOND = 20305.9809 ANGLE = 54387.3615 DIHED = 76275.5340 1-4 NB = 25243.9214 1-4 EEL = 341472.4522 VDWAALS = 230345.0772 EELEC = -2880644.9842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 87085.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644314.8541 EKtot = 488205.6932 EPtot = -2132520.5473 BOND = 20450.5559 ANGLE = 54472.0822 DIHED = 76219.9353 1-4 NB = 25257.6339 1-4 EEL = 341002.0310 VDWAALS = 231225.5889 EELEC = -2881148.3745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 87086.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644307.4566 EKtot = 488195.9410 EPtot = -2132503.3976 BOND = 20558.9601 ANGLE = 54198.2358 DIHED = 75964.6229 1-4 NB = 25374.1638 1-4 EEL = 341382.2808 VDWAALS = 230339.3621 EELEC = -2880321.0230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 87087.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644313.3560 EKtot = 487519.0299 EPtot = -2131832.3858 BOND = 20412.9313 ANGLE = 54085.3891 DIHED = 76152.6855 1-4 NB = 25279.9812 1-4 EEL = 341249.2471 VDWAALS = 231244.5986 EELEC = -2880257.2186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 87088.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644307.5440 EKtot = 487240.1290 EPtot = -2131547.6730 BOND = 20584.2326 ANGLE = 54292.6966 DIHED = 76155.4022 1-4 NB = 25321.7631 1-4 EEL = 341429.5341 VDWAALS = 230996.1529 EELEC = -2880327.4545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 87089.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644307.6391 EKtot = 487615.0502 EPtot = -2131922.6893 BOND = 20293.1413 ANGLE = 54349.1828 DIHED = 76337.2902 1-4 NB = 25234.3670 1-4 EEL = 341208.0515 VDWAALS = 230857.8551 EELEC = -2880202.5772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 87090.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644308.1806 EKtot = 488486.7870 EPtot = -2132794.9677 BOND = 20344.0222 ANGLE = 54341.4571 DIHED = 76180.3079 1-4 NB = 25316.2505 1-4 EEL = 341315.0358 VDWAALS = 232069.0090 EELEC = -2882361.0503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 87091.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644308.5478 EKtot = 487538.6362 EPtot = -2131847.1840 BOND = 20586.0117 ANGLE = 54304.2229 DIHED = 76262.0677 1-4 NB = 25263.7730 1-4 EEL = 341213.7939 VDWAALS = 230810.8354 EELEC = -2880287.8885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 87092.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644309.7265 EKtot = 488026.0539 EPtot = -2132335.7803 BOND = 20340.1938 ANGLE = 54205.6627 DIHED = 76316.6941 1-4 NB = 25250.1879 1-4 EEL = 341134.9933 VDWAALS = 230290.4210 EELEC = -2879873.9331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 87093.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644312.3935 EKtot = 488348.7913 EPtot = -2132661.1848 BOND = 20288.3975 ANGLE = 54075.2913 DIHED = 76190.4482 1-4 NB = 25242.6728 1-4 EEL = 341476.3297 VDWAALS = 231439.8671 EELEC = -2881374.1914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 87094.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644313.0463 EKtot = 487850.8414 EPtot = -2132163.8876 BOND = 20337.3424 ANGLE = 54254.1854 DIHED = 76089.5241 1-4 NB = 25205.9560 1-4 EEL = 341392.8635 VDWAALS = 230699.9403 EELEC = -2880143.6993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 87095.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644305.3111 EKtot = 488061.9667 EPtot = -2132367.2778 BOND = 20512.0879 ANGLE = 54425.0847 DIHED = 76245.1407 1-4 NB = 25255.3026 1-4 EEL = 341231.7952 VDWAALS = 230550.1075 EELEC = -2880586.7964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 87096.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644310.7788 EKtot = 488165.4796 EPtot = -2132476.2584 BOND = 20364.9891 ANGLE = 54026.4393 DIHED = 76241.1483 1-4 NB = 25331.1034 1-4 EEL = 341273.6543 VDWAALS = 230978.6974 EELEC = -2880692.2900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 87097.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644305.7014 EKtot = 487524.3525 EPtot = -2131830.0539 BOND = 20646.2391 ANGLE = 54072.7560 DIHED = 76305.8114 1-4 NB = 25296.4791 1-4 EEL = 341422.2048 VDWAALS = 230926.2137 EELEC = -2880499.7580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 87098.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644308.3909 EKtot = 488502.6515 EPtot = -2132811.0425 BOND = 20443.4610 ANGLE = 53972.1149 DIHED = 76369.9628 1-4 NB = 25280.4949 1-4 EEL = 341471.1426 VDWAALS = 229214.4077 EELEC = -2879562.6264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 87099.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644300.6214 EKtot = 487709.1203 EPtot = -2132009.7417 BOND = 20519.9547 ANGLE = 54068.9666 DIHED = 76195.4732 1-4 NB = 25204.5720 1-4 EEL = 341204.4565 VDWAALS = 230384.8921 EELEC = -2879588.0568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 87100.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644306.4734 EKtot = 487699.8610 EPtot = -2132006.3344 BOND = 20351.0556 ANGLE = 54087.8828 DIHED = 76222.8990 1-4 NB = 25248.2415 1-4 EEL = 341434.5510 VDWAALS = 231652.2533 EELEC = -2881003.2176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 87101.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644303.5577 EKtot = 487700.5850 EPtot = -2132004.1427 BOND = 20409.9549 ANGLE = 54287.0347 DIHED = 76270.6253 1-4 NB = 25372.0598 1-4 EEL = 341504.9398 VDWAALS = 229659.8173 EELEC = -2879508.5745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 87102.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644305.8991 EKtot = 487390.3969 EPtot = -2131696.2960 BOND = 20590.0326 ANGLE = 54024.7467 DIHED = 76157.7709 1-4 NB = 25370.6623 1-4 EEL = 341439.5582 VDWAALS = 230047.6344 EELEC = -2879326.7010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 87103.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644311.6338 EKtot = 487754.6995 EPtot = -2132066.3333 BOND = 20410.9105 ANGLE = 54820.4070 DIHED = 76138.1071 1-4 NB = 25389.4346 1-4 EEL = 341336.6503 VDWAALS = 231205.7637 EELEC = -2881367.6064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 87104.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644311.3689 EKtot = 487878.5841 EPtot = -2132189.9529 BOND = 20341.7096 ANGLE = 54416.2471 DIHED = 76171.8595 1-4 NB = 25374.7438 1-4 EEL = 341370.0081 VDWAALS = 231552.9189 EELEC = -2881417.4398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 87105.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644310.9302 EKtot = 487437.2080 EPtot = -2131748.1382 BOND = 20439.0518 ANGLE = 54247.8276 DIHED = 76324.2481 1-4 NB = 25310.9810 1-4 EEL = 341421.6958 VDWAALS = 231007.5589 EELEC = -2880499.5014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 87106.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644309.1926 EKtot = 487393.1597 EPtot = -2131702.3524 BOND = 20444.3385 ANGLE = 54534.2763 DIHED = 76233.6854 1-4 NB = 25363.9031 1-4 EEL = 341180.5431 VDWAALS = 231545.7118 EELEC = -2881004.8105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 87107.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644311.9081 EKtot = 488031.5050 EPtot = -2132343.4131 BOND = 20489.6542 ANGLE = 54046.7673 DIHED = 76247.0678 1-4 NB = 25220.3244 1-4 EEL = 341110.6885 VDWAALS = 230605.4591 EELEC = -2880063.3742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 87108.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644308.0979 EKtot = 487810.0035 EPtot = -2132118.1014 BOND = 20163.6841 ANGLE = 54446.6613 DIHED = 76286.6681 1-4 NB = 25227.0167 1-4 EEL = 341197.2380 VDWAALS = 230580.5461 EELEC = -2880019.9156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 87109.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644309.4671 EKtot = 487802.1048 EPtot = -2132111.5719 BOND = 20545.0159 ANGLE = 54656.3141 DIHED = 76301.4954 1-4 NB = 25217.2740 1-4 EEL = 341124.3552 VDWAALS = 231134.8078 EELEC = -2881090.8343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 87110.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644314.6372 EKtot = 487775.8208 EPtot = -2132090.4579 BOND = 20658.9542 ANGLE = 54216.8203 DIHED = 76275.8119 1-4 NB = 25041.2364 1-4 EEL = 340847.6951 VDWAALS = 230084.1886 EELEC = -2879215.1646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 87111.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644304.9132 EKtot = 487676.5994 EPtot = -2131981.5126 BOND = 20274.5779 ANGLE = 54503.2532 DIHED = 76171.3197 1-4 NB = 25277.9359 1-4 EEL = 341285.7662 VDWAALS = 231763.4345 EELEC = -2881257.8000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 87112.000 TEMP(K) = 318.30 PRESS = 0.0 Etot = -1644310.9639 EKtot = 486906.3516 EPtot = -2131217.3155 BOND = 20513.5809 ANGLE = 54218.2138 DIHED = 76317.4423 1-4 NB = 25255.2804 1-4 EEL = 341131.0094 VDWAALS = 230696.9426 EELEC = -2879349.7849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 87113.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644308.6840 EKtot = 487900.3968 EPtot = -2132209.0808 BOND = 20541.7314 ANGLE = 54411.0856 DIHED = 76239.2475 1-4 NB = 25323.6065 1-4 EEL = 341357.6388 VDWAALS = 230331.7951 EELEC = -2880414.1856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 87114.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644305.3686 EKtot = 487759.7240 EPtot = -2132065.0925 BOND = 20361.8817 ANGLE = 54254.8130 DIHED = 76144.5448 1-4 NB = 25361.2371 1-4 EEL = 341467.8314 VDWAALS = 229509.4348 EELEC = -2879164.8354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 87115.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644304.1203 EKtot = 487624.1887 EPtot = -2131928.3090 BOND = 20427.8242 ANGLE = 53847.9044 DIHED = 76255.8046 1-4 NB = 25308.8470 1-4 EEL = 341313.7327 VDWAALS = 230171.6769 EELEC = -2879254.0989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 87116.000 TEMP(K) = 318.17 PRESS = 0.0 Etot = -1644306.5850 EKtot = 486718.4172 EPtot = -2131025.0022 BOND = 20512.9280 ANGLE = 54238.2251 DIHED = 76167.9376 1-4 NB = 25292.8427 1-4 EEL = 341218.9705 VDWAALS = 230479.8062 EELEC = -2878935.7123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 87117.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644317.2137 EKtot = 487433.4052 EPtot = -2131750.6189 BOND = 20316.8142 ANGLE = 54531.4288 DIHED = 76215.5867 1-4 NB = 25231.0857 1-4 EEL = 341191.3244 VDWAALS = 231439.7166 EELEC = -2880676.5752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 87118.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644313.9385 EKtot = 487639.3872 EPtot = -2131953.3257 BOND = 20565.8853 ANGLE = 53926.0617 DIHED = 76118.0516 1-4 NB = 25315.1069 1-4 EEL = 341274.0585 VDWAALS = 229914.3785 EELEC = -2879066.8682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 87119.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644306.7706 EKtot = 487556.1441 EPtot = -2131862.9147 BOND = 20631.0576 ANGLE = 54263.1751 DIHED = 76157.9035 1-4 NB = 25229.2193 1-4 EEL = 341250.5940 VDWAALS = 229250.9357 EELEC = -2878645.7998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 87120.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644309.0043 EKtot = 488100.8302 EPtot = -2132409.8345 BOND = 20517.5823 ANGLE = 54340.3354 DIHED = 76117.3326 1-4 NB = 25207.9258 1-4 EEL = 341325.1935 VDWAALS = 229674.8885 EELEC = -2879593.0925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 87121.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644311.6752 EKtot = 487520.6298 EPtot = -2131832.3050 BOND = 20383.4374 ANGLE = 54276.0785 DIHED = 76202.8501 1-4 NB = 25417.3608 1-4 EEL = 341552.4969 VDWAALS = 230649.8698 EELEC = -2880314.3984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 87122.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644309.1298 EKtot = 487552.2148 EPtot = -2131861.3446 BOND = 20477.0953 ANGLE = 54327.1795 DIHED = 76117.4082 1-4 NB = 25298.2074 1-4 EEL = 341234.5924 VDWAALS = 231701.4910 EELEC = -2881017.3183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 87123.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644308.1024 EKtot = 487610.5206 EPtot = -2131918.6230 BOND = 20438.6324 ANGLE = 54072.9092 DIHED = 75839.3150 1-4 NB = 25302.7111 1-4 EEL = 341359.7695 VDWAALS = 230211.4563 EELEC = -2879143.4163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 87124.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644313.7541 EKtot = 487657.3728 EPtot = -2131971.1269 BOND = 20656.1947 ANGLE = 53828.6799 DIHED = 76136.0789 1-4 NB = 25264.2490 1-4 EEL = 341522.4643 VDWAALS = 231522.0779 EELEC = -2880900.8717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 87125.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644306.2483 EKtot = 487882.7169 EPtot = -2132188.9653 BOND = 20346.7408 ANGLE = 54331.8791 DIHED = 76184.2608 1-4 NB = 25274.2957 1-4 EEL = 341390.9425 VDWAALS = 230022.9640 EELEC = -2879740.0481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 87126.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644308.4527 EKtot = 487127.2933 EPtot = -2131435.7460 BOND = 20321.9108 ANGLE = 54324.7072 DIHED = 76361.5898 1-4 NB = 25218.0565 1-4 EEL = 341313.1627 VDWAALS = 231212.5235 EELEC = -2880187.6967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 87127.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644311.6276 EKtot = 487472.2304 EPtot = -2131783.8579 BOND = 20439.3588 ANGLE = 54207.4571 DIHED = 76295.5703 1-4 NB = 25335.2945 1-4 EEL = 341266.5986 VDWAALS = 231233.3707 EELEC = -2880561.5080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 87128.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644310.7443 EKtot = 487284.1891 EPtot = -2131594.9334 BOND = 20305.6766 ANGLE = 54129.4069 DIHED = 76317.9682 1-4 NB = 25349.8252 1-4 EEL = 341195.6133 VDWAALS = 231007.5404 EELEC = -2879900.9640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 87129.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644307.0011 EKtot = 487371.2389 EPtot = -2131678.2400 BOND = 20417.4309 ANGLE = 54141.1426 DIHED = 76306.7469 1-4 NB = 25347.0261 1-4 EEL = 341235.9286 VDWAALS = 231249.3796 EELEC = -2880375.8948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 87130.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644309.4442 EKtot = 487608.0342 EPtot = -2131917.4785 BOND = 20423.3344 ANGLE = 54017.4045 DIHED = 76289.0771 1-4 NB = 25244.1369 1-4 EEL = 341224.3582 VDWAALS = 231781.1870 EELEC = -2880896.9765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 87131.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644309.9612 EKtot = 487919.5998 EPtot = -2132229.5610 BOND = 20387.2994 ANGLE = 54101.7446 DIHED = 76159.2066 1-4 NB = 25205.5417 1-4 EEL = 341296.8588 VDWAALS = 229866.4917 EELEC = -2879246.7039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 87132.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644306.9260 EKtot = 487224.2651 EPtot = -2131531.1910 BOND = 20408.7261 ANGLE = 54212.2205 DIHED = 76179.0932 1-4 NB = 25261.0288 1-4 EEL = 341199.4556 VDWAALS = 230586.5106 EELEC = -2879378.2258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 87133.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644307.7184 EKtot = 487328.8189 EPtot = -2131636.5373 BOND = 20345.7333 ANGLE = 54295.3807 DIHED = 76180.1151 1-4 NB = 25320.4030 1-4 EEL = 341578.4768 VDWAALS = 229445.2102 EELEC = -2878801.8563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 87134.000 TEMP(K) = 318.20 PRESS = 0.0 Etot = -1644310.0382 EKtot = 486765.4984 EPtot = -2131075.5366 BOND = 20329.1619 ANGLE = 54069.1015 DIHED = 76219.8659 1-4 NB = 25255.8805 1-4 EEL = 341654.0714 VDWAALS = 231052.6498 EELEC = -2879656.2675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 87135.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644310.2582 EKtot = 487863.0132 EPtot = -2132173.2715 BOND = 20221.4563 ANGLE = 54506.6902 DIHED = 76125.9381 1-4 NB = 25268.2633 1-4 EEL = 341511.1689 VDWAALS = 230324.6570 EELEC = -2880131.4453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 87136.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644308.4760 EKtot = 487931.8522 EPtot = -2132240.3283 BOND = 20378.2528 ANGLE = 54339.6840 DIHED = 76263.8442 1-4 NB = 25263.1541 1-4 EEL = 341294.6357 VDWAALS = 230287.4477 EELEC = -2880067.3469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 87137.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644316.1892 EKtot = 487932.8542 EPtot = -2132249.0434 BOND = 20567.8424 ANGLE = 54098.7773 DIHED = 76217.1336 1-4 NB = 25293.6156 1-4 EEL = 341382.0917 VDWAALS = 231290.7884 EELEC = -2881099.2925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 87138.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644311.1698 EKtot = 487662.7304 EPtot = -2131973.9002 BOND = 20380.1470 ANGLE = 54386.0939 DIHED = 76274.0218 1-4 NB = 25260.6210 1-4 EEL = 341048.1231 VDWAALS = 230586.7555 EELEC = -2879909.6626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 87139.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644314.0669 EKtot = 487525.8912 EPtot = -2131839.9582 BOND = 20353.1924 ANGLE = 54108.8727 DIHED = 76222.7488 1-4 NB = 25309.8139 1-4 EEL = 341209.2094 VDWAALS = 230549.2527 EELEC = -2879593.0481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 87140.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644307.8891 EKtot = 487520.2900 EPtot = -2131828.1790 BOND = 20344.0044 ANGLE = 54232.9994 DIHED = 76231.7452 1-4 NB = 25238.1814 1-4 EEL = 341604.4271 VDWAALS = 230509.9993 EELEC = -2879989.5358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 87141.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644313.0706 EKtot = 487467.0569 EPtot = -2131780.1275 BOND = 20367.4421 ANGLE = 54111.3125 DIHED = 76276.8012 1-4 NB = 25298.1924 1-4 EEL = 341543.2573 VDWAALS = 230752.7746 EELEC = -2880129.9076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 87142.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644310.5057 EKtot = 487785.5841 EPtot = -2132096.0898 BOND = 20445.4960 ANGLE = 54172.0360 DIHED = 76179.2652 1-4 NB = 25247.6419 1-4 EEL = 341504.9370 VDWAALS = 230855.5484 EELEC = -2880501.0143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 87143.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644311.3049 EKtot = 487666.6519 EPtot = -2131977.9568 BOND = 20630.6047 ANGLE = 54461.7227 DIHED = 76302.6319 1-4 NB = 25183.1345 1-4 EEL = 341393.4965 VDWAALS = 230416.0974 EELEC = -2880365.6445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 87144.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644310.8199 EKtot = 488193.4642 EPtot = -2132504.2841 BOND = 20538.1672 ANGLE = 54492.5012 DIHED = 76355.2188 1-4 NB = 25304.0552 1-4 EEL = 341430.5962 VDWAALS = 230119.0694 EELEC = -2880743.8922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 87145.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644311.6504 EKtot = 487906.8775 EPtot = -2132218.5279 BOND = 20349.9626 ANGLE = 54310.0959 DIHED = 76146.0397 1-4 NB = 25334.5198 1-4 EEL = 341384.6120 VDWAALS = 231518.4366 EELEC = -2881262.1946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 87146.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644307.3294 EKtot = 488010.0374 EPtot = -2132317.3667 BOND = 20602.9759 ANGLE = 54174.2781 DIHED = 76090.6190 1-4 NB = 25286.2063 1-4 EEL = 341538.8130 VDWAALS = 230487.3552 EELEC = -2880497.6142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 87147.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644311.2489 EKtot = 488198.9712 EPtot = -2132510.2201 BOND = 20596.9797 ANGLE = 54174.8501 DIHED = 76267.7534 1-4 NB = 25325.5215 1-4 EEL = 341463.5091 VDWAALS = 231226.7824 EELEC = -2881565.6162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 87148.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644304.0756 EKtot = 487433.3840 EPtot = -2131737.4595 BOND = 20573.4473 ANGLE = 54302.0249 DIHED = 76275.4866 1-4 NB = 25214.9146 1-4 EEL = 341298.4862 VDWAALS = 230751.5987 EELEC = -2880153.4178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 87149.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644314.9175 EKtot = 488515.3523 EPtot = -2132830.2697 BOND = 20414.6937 ANGLE = 54364.8749 DIHED = 76263.9382 1-4 NB = 25259.5010 1-4 EEL = 341095.4254 VDWAALS = 231415.1432 EELEC = -2881643.8461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 87150.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644301.9265 EKtot = 487332.5816 EPtot = -2131634.5081 BOND = 20553.9478 ANGLE = 54180.8474 DIHED = 76331.6398 1-4 NB = 25251.8284 1-4 EEL = 341576.8280 VDWAALS = 231893.2298 EELEC = -2881422.8293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 87151.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644304.9090 EKtot = 487868.7972 EPtot = -2132173.7063 BOND = 20610.6819 ANGLE = 54134.7127 DIHED = 76329.7179 1-4 NB = 25354.3324 1-4 EEL = 341473.8230 VDWAALS = 230339.0080 EELEC = -2880415.9822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 87152.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644311.3877 EKtot = 488341.6816 EPtot = -2132653.0693 BOND = 20517.7283 ANGLE = 54373.2727 DIHED = 76171.4398 1-4 NB = 25227.0002 1-4 EEL = 341176.6523 VDWAALS = 230739.2689 EELEC = -2880858.4313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 87153.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644308.6470 EKtot = 487311.0713 EPtot = -2131619.7183 BOND = 20418.1511 ANGLE = 54270.9040 DIHED = 76267.5434 1-4 NB = 25233.7949 1-4 EEL = 341436.2479 VDWAALS = 230091.9117 EELEC = -2879338.2712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 87154.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644304.5953 EKtot = 487275.4861 EPtot = -2131580.0813 BOND = 20584.8723 ANGLE = 54443.0732 DIHED = 76267.7917 1-4 NB = 25323.5884 1-4 EEL = 341241.3080 VDWAALS = 230988.5843 EELEC = -2880429.2992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 87155.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644311.7611 EKtot = 488031.2126 EPtot = -2132342.9736 BOND = 20379.2344 ANGLE = 54440.0151 DIHED = 76325.4600 1-4 NB = 25320.6433 1-4 EEL = 341334.2649 VDWAALS = 230984.2695 EELEC = -2881126.8609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 87156.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644310.5495 EKtot = 487481.6142 EPtot = -2131792.1638 BOND = 20454.9752 ANGLE = 54466.5441 DIHED = 76160.8851 1-4 NB = 25314.4711 1-4 EEL = 341586.4220 VDWAALS = 229539.3281 EELEC = -2879314.7893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 87157.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644309.0945 EKtot = 487321.8972 EPtot = -2131630.9917 BOND = 20634.9183 ANGLE = 54606.6943 DIHED = 76228.4789 1-4 NB = 25221.1810 1-4 EEL = 341082.0423 VDWAALS = 230578.0808 EELEC = -2879982.3873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 87158.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644313.9053 EKtot = 487297.7927 EPtot = -2131611.6980 BOND = 20478.7744 ANGLE = 54746.5016 DIHED = 76260.3761 1-4 NB = 25273.7428 1-4 EEL = 341202.5687 VDWAALS = 231101.5569 EELEC = -2880675.2186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 87159.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644314.0113 EKtot = 488341.5655 EPtot = -2132655.5768 BOND = 20469.4058 ANGLE = 54571.9865 DIHED = 76217.2477 1-4 NB = 25267.7755 1-4 EEL = 341170.2659 VDWAALS = 229868.6690 EELEC = -2880220.9271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 87160.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644313.6336 EKtot = 487717.1661 EPtot = -2132030.7996 BOND = 20415.3656 ANGLE = 54499.1401 DIHED = 76344.7092 1-4 NB = 25225.7218 1-4 EEL = 341344.2783 VDWAALS = 229786.8790 EELEC = -2879646.8936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 87161.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644312.3848 EKtot = 488026.2220 EPtot = -2132338.6068 BOND = 20521.9001 ANGLE = 54335.5800 DIHED = 76304.4953 1-4 NB = 25312.5887 1-4 EEL = 341266.2361 VDWAALS = 230752.2224 EELEC = -2880831.6294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 87162.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644314.1090 EKtot = 487885.0506 EPtot = -2132199.1596 BOND = 20476.7136 ANGLE = 54608.1664 DIHED = 76206.1364 1-4 NB = 25189.0857 1-4 EEL = 341094.9382 VDWAALS = 229909.8945 EELEC = -2879684.0943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 87163.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644309.3838 EKtot = 487687.1247 EPtot = -2131996.5085 BOND = 20665.7987 ANGLE = 54384.6338 DIHED = 76083.3175 1-4 NB = 25146.4256 1-4 EEL = 341240.2824 VDWAALS = 229974.3440 EELEC = -2879491.3105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 87164.000 TEMP(K) = 319.50 PRESS = 0.0 Etot = -1644311.5095 EKtot = 488753.0873 EPtot = -2133064.5969 BOND = 20424.4331 ANGLE = 54074.0327 DIHED = 76148.9997 1-4 NB = 25233.7123 1-4 EEL = 341430.5394 VDWAALS = 230251.4085 EELEC = -2880627.7225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 87165.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644314.1092 EKtot = 487966.8276 EPtot = -2132280.9368 BOND = 20391.4004 ANGLE = 54063.8468 DIHED = 76142.6376 1-4 NB = 25305.3832 1-4 EEL = 341260.1001 VDWAALS = 230242.1937 EELEC = -2879686.4987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 87166.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644309.5850 EKtot = 488089.3951 EPtot = -2132398.9801 BOND = 20565.7723 ANGLE = 54510.8203 DIHED = 76217.7648 1-4 NB = 25194.7229 1-4 EEL = 341014.8227 VDWAALS = 230868.4549 EELEC = -2880771.3380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 87167.000 TEMP(K) = 318.25 PRESS = 0.0 Etot = -1644310.3258 EKtot = 486833.2298 EPtot = -2131143.5556 BOND = 20509.5574 ANGLE = 54625.1094 DIHED = 76243.3458 1-4 NB = 25360.1109 1-4 EEL = 341230.5997 VDWAALS = 229939.7219 EELEC = -2879052.0007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 87168.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644309.6195 EKtot = 487817.8141 EPtot = -2132127.4336 BOND = 20455.8908 ANGLE = 54383.8300 DIHED = 76232.8487 1-4 NB = 25259.4750 1-4 EEL = 341131.6587 VDWAALS = 231165.3273 EELEC = -2880756.4641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 87169.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644312.7208 EKtot = 487902.0467 EPtot = -2132214.7675 BOND = 20519.4846 ANGLE = 54561.8436 DIHED = 76198.9125 1-4 NB = 25266.2268 1-4 EEL = 341427.5104 VDWAALS = 230429.8683 EELEC = -2880618.6136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 87170.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644310.8547 EKtot = 488051.1972 EPtot = -2132362.0519 BOND = 20437.7938 ANGLE = 54394.6596 DIHED = 76251.9770 1-4 NB = 25362.1587 1-4 EEL = 341446.4815 VDWAALS = 230872.1215 EELEC = -2881127.2440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 87171.000 TEMP(K) = 319.52 PRESS = 0.0 Etot = -1644315.6002 EKtot = 488776.3922 EPtot = -2133091.9924 BOND = 20476.1143 ANGLE = 54444.4875 DIHED = 76311.1115 1-4 NB = 25275.7017 1-4 EEL = 341029.1456 VDWAALS = 231253.6352 EELEC = -2881882.1880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 87172.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644314.6992 EKtot = 487571.8655 EPtot = -2131886.5647 BOND = 20444.7267 ANGLE = 54386.8497 DIHED = 76147.7342 1-4 NB = 25354.6043 1-4 EEL = 341115.8867 VDWAALS = 231738.6529 EELEC = -2881075.0191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 87173.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644315.5326 EKtot = 488206.5291 EPtot = -2132522.0616 BOND = 20472.0535 ANGLE = 54412.3019 DIHED = 76156.0803 1-4 NB = 25305.7254 1-4 EEL = 341168.2219 VDWAALS = 229471.8404 EELEC = -2879508.2848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 87174.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644308.3061 EKtot = 487379.3413 EPtot = -2131687.6474 BOND = 20599.5265 ANGLE = 54552.6934 DIHED = 76115.3307 1-4 NB = 25296.6091 1-4 EEL = 341218.2879 VDWAALS = 230244.3442 EELEC = -2879714.4393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 87175.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644311.3253 EKtot = 487657.5264 EPtot = -2131968.8517 BOND = 20548.0028 ANGLE = 54300.8451 DIHED = 76360.7305 1-4 NB = 25301.0591 1-4 EEL = 341064.8047 VDWAALS = 231325.3993 EELEC = -2880869.6931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 87176.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644309.2800 EKtot = 487992.9064 EPtot = -2132302.1864 BOND = 20569.4203 ANGLE = 54157.0614 DIHED = 76433.2579 1-4 NB = 25254.3432 1-4 EEL = 341237.8531 VDWAALS = 229458.6847 EELEC = -2879412.8070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 87177.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644309.8331 EKtot = 487188.1402 EPtot = -2131497.9733 BOND = 20341.0305 ANGLE = 54315.1624 DIHED = 76346.4187 1-4 NB = 25298.2557 1-4 EEL = 341191.7872 VDWAALS = 230349.2432 EELEC = -2879339.8710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 87178.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644316.1316 EKtot = 488194.8012 EPtot = -2132510.9328 BOND = 20351.2116 ANGLE = 54130.4441 DIHED = 76272.3575 1-4 NB = 25422.6501 1-4 EEL = 341350.7058 VDWAALS = 231817.5737 EELEC = -2881855.8756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 87179.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644310.7615 EKtot = 487410.5620 EPtot = -2131721.3235 BOND = 20645.9760 ANGLE = 54142.5407 DIHED = 76262.2476 1-4 NB = 25317.5224 1-4 EEL = 340973.5235 VDWAALS = 229539.6021 EELEC = -2878602.7358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 87180.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644309.1853 EKtot = 488200.8627 EPtot = -2132510.0480 BOND = 20529.4198 ANGLE = 54381.4196 DIHED = 76292.4209 1-4 NB = 25222.4273 1-4 EEL = 341024.6267 VDWAALS = 229443.9691 EELEC = -2879404.3315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 87181.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644310.9716 EKtot = 488487.8225 EPtot = -2132798.7942 BOND = 20431.7704 ANGLE = 54595.6741 DIHED = 76148.4428 1-4 NB = 25250.3010 1-4 EEL = 341152.3569 VDWAALS = 231264.4314 EELEC = -2881641.7707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 87182.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644305.6213 EKtot = 488315.8180 EPtot = -2132621.4393 BOND = 20748.5647 ANGLE = 54259.3242 DIHED = 76194.3170 1-4 NB = 25185.2138 1-4 EEL = 340837.0276 VDWAALS = 231432.7652 EELEC = -2881278.6517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 87183.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644306.7070 EKtot = 487691.8293 EPtot = -2131998.5363 BOND = 20668.5467 ANGLE = 54126.1894 DIHED = 76140.0265 1-4 NB = 25254.1359 1-4 EEL = 341009.3215 VDWAALS = 230967.6293 EELEC = -2880164.3856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 87184.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644307.0628 EKtot = 487807.7080 EPtot = -2132114.7707 BOND = 20230.2502 ANGLE = 54392.0227 DIHED = 76182.0799 1-4 NB = 25306.3233 1-4 EEL = 341468.9264 VDWAALS = 230652.2453 EELEC = -2880346.6186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 87185.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644311.9237 EKtot = 487497.2546 EPtot = -2131809.1783 BOND = 20319.8850 ANGLE = 54409.1831 DIHED = 76161.2616 1-4 NB = 25428.6545 1-4 EEL = 341397.5326 VDWAALS = 230754.4902 EELEC = -2880280.1854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 87186.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644308.0945 EKtot = 487722.6339 EPtot = -2132030.7284 BOND = 20519.7569 ANGLE = 54371.4806 DIHED = 76064.9818 1-4 NB = 25290.8093 1-4 EEL = 341275.7424 VDWAALS = 230159.6057 EELEC = -2879713.1051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 87187.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644311.5477 EKtot = 487281.6418 EPtot = -2131593.1895 BOND = 20459.3776 ANGLE = 54171.9982 DIHED = 76294.6128 1-4 NB = 25160.4753 1-4 EEL = 341231.7701 VDWAALS = 231340.1713 EELEC = -2880251.5949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 87188.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644312.1523 EKtot = 488483.3869 EPtot = -2132795.5392 BOND = 20544.2245 ANGLE = 54419.8962 DIHED = 76119.1382 1-4 NB = 25297.4578 1-4 EEL = 341349.4517 VDWAALS = 229741.3322 EELEC = -2880267.0399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 87189.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644310.6097 EKtot = 488142.6950 EPtot = -2132453.3047 BOND = 20476.6508 ANGLE = 54306.7772 DIHED = 76120.0508 1-4 NB = 25292.5243 1-4 EEL = 341270.8280 VDWAALS = 229943.4114 EELEC = -2879863.5472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 87190.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644307.9340 EKtot = 488050.4591 EPtot = -2132358.3931 BOND = 20433.7605 ANGLE = 54290.6582 DIHED = 76196.2946 1-4 NB = 25315.4306 1-4 EEL = 341450.0789 VDWAALS = 230400.6818 EELEC = -2880445.2977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 87191.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644309.4087 EKtot = 488443.0954 EPtot = -2132752.5041 BOND = 20714.6125 ANGLE = 54280.7847 DIHED = 76007.3187 1-4 NB = 25137.0291 1-4 EEL = 341167.9560 VDWAALS = 231161.6776 EELEC = -2881221.8827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 87192.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644308.4229 EKtot = 488117.3778 EPtot = -2132425.8007 BOND = 20278.0066 ANGLE = 54275.2344 DIHED = 76140.6455 1-4 NB = 25318.9742 1-4 EEL = 341248.8430 VDWAALS = 231637.0477 EELEC = -2881324.5522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 87193.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644305.0069 EKtot = 487817.5964 EPtot = -2132122.6033 BOND = 20412.5371 ANGLE = 54184.8693 DIHED = 76181.2021 1-4 NB = 25369.5088 1-4 EEL = 341468.6087 VDWAALS = 231392.3892 EELEC = -2881131.7183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 87194.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644308.3148 EKtot = 487927.6599 EPtot = -2132235.9747 BOND = 20592.4195 ANGLE = 54179.0915 DIHED = 75999.6378 1-4 NB = 25272.5749 1-4 EEL = 341518.2107 VDWAALS = 229520.8020 EELEC = -2879318.7111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 87195.000 TEMP(K) = 319.68 PRESS = 0.0 Etot = -1644318.0566 EKtot = 489025.8637 EPtot = -2133343.9203 BOND = 20429.0501 ANGLE = 54301.5829 DIHED = 76174.2083 1-4 NB = 25314.5094 1-4 EEL = 341260.1611 VDWAALS = 231936.9273 EELEC = -2882760.3594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 87196.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644308.5942 EKtot = 488444.1151 EPtot = -2132752.7093 BOND = 20477.3768 ANGLE = 54345.0500 DIHED = 76317.4984 1-4 NB = 25256.4494 1-4 EEL = 341306.3706 VDWAALS = 231895.0498 EELEC = -2882350.5043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 87197.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644308.3113 EKtot = 487509.9541 EPtot = -2131818.2654 BOND = 20475.8895 ANGLE = 54250.9153 DIHED = 76330.1059 1-4 NB = 25282.3790 1-4 EEL = 341578.8711 VDWAALS = 230102.8367 EELEC = -2879839.2630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 87198.000 TEMP(K) = 319.61 PRESS = 0.0 Etot = -1644308.2885 EKtot = 488919.1254 EPtot = -2133227.4139 BOND = 20434.6315 ANGLE = 54127.2414 DIHED = 76411.8290 1-4 NB = 25348.1373 1-4 EEL = 341381.0651 VDWAALS = 231499.8460 EELEC = -2882430.1642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 87199.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644308.1095 EKtot = 487412.5728 EPtot = -2131720.6823 BOND = 20467.5118 ANGLE = 54211.4149 DIHED = 76303.4203 1-4 NB = 25177.1020 1-4 EEL = 341135.6486 VDWAALS = 230422.1033 EELEC = -2879437.8832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 87200.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644312.6597 EKtot = 487747.6912 EPtot = -2132060.3509 BOND = 20331.5195 ANGLE = 54273.4860 DIHED = 76371.1224 1-4 NB = 25210.5030 1-4 EEL = 341328.2553 VDWAALS = 231351.0251 EELEC = -2880926.2622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 87201.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644307.8442 EKtot = 488059.2921 EPtot = -2132367.1364 BOND = 20360.7185 ANGLE = 54194.6714 DIHED = 76276.1642 1-4 NB = 25317.5518 1-4 EEL = 341496.0119 VDWAALS = 230348.5667 EELEC = -2880360.8209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 87202.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644305.7538 EKtot = 487879.6088 EPtot = -2132185.3626 BOND = 20542.6951 ANGLE = 54196.3984 DIHED = 76151.6577 1-4 NB = 25274.5614 1-4 EEL = 341451.9777 VDWAALS = 229831.0947 EELEC = -2879633.7474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 87203.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644309.1670 EKtot = 487682.0097 EPtot = -2131991.1768 BOND = 20531.0210 ANGLE = 54084.4311 DIHED = 76351.9529 1-4 NB = 25218.9722 1-4 EEL = 341446.6419 VDWAALS = 231381.2903 EELEC = -2881005.4861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 87204.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644303.9803 EKtot = 487198.3928 EPtot = -2131502.3731 BOND = 20432.6857 ANGLE = 54663.1914 DIHED = 76153.3914 1-4 NB = 25269.0325 1-4 EEL = 341232.6685 VDWAALS = 231766.0538 EELEC = -2881019.3963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 87205.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644309.3249 EKtot = 488105.1104 EPtot = -2132414.4353 BOND = 20286.8563 ANGLE = 54626.0592 DIHED = 76330.6104 1-4 NB = 25334.0460 1-4 EEL = 341366.8855 VDWAALS = 231488.5452 EELEC = -2881847.4379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 87206.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644304.7831 EKtot = 487159.5432 EPtot = -2131464.3263 BOND = 20495.3241 ANGLE = 54405.6846 DIHED = 76325.3665 1-4 NB = 25292.2913 1-4 EEL = 341420.1132 VDWAALS = 229761.8979 EELEC = -2879165.0038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 87207.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644307.7050 EKtot = 487672.0263 EPtot = -2131979.7313 BOND = 20425.6759 ANGLE = 54479.4530 DIHED = 76136.9411 1-4 NB = 25202.4170 1-4 EEL = 341341.2611 VDWAALS = 230011.8347 EELEC = -2879577.3140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 87208.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644308.6530 EKtot = 488091.7583 EPtot = -2132400.4114 BOND = 20625.3198 ANGLE = 54407.5875 DIHED = 76107.1635 1-4 NB = 25185.5469 1-4 EEL = 341212.7073 VDWAALS = 229655.7002 EELEC = -2879594.4366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 87209.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644308.4265 EKtot = 487803.6037 EPtot = -2132112.0302 BOND = 20641.6592 ANGLE = 54577.9305 DIHED = 76187.7367 1-4 NB = 25282.5851 1-4 EEL = 341286.0474 VDWAALS = 230619.6658 EELEC = -2880707.6549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 87210.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644308.4432 EKtot = 487505.3191 EPtot = -2131813.7623 BOND = 20391.8212 ANGLE = 54323.7021 DIHED = 76213.2225 1-4 NB = 25230.7987 1-4 EEL = 341341.2223 VDWAALS = 231101.7955 EELEC = -2880416.3247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 87211.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644316.1004 EKtot = 488340.1279 EPtot = -2132656.2283 BOND = 20501.4180 ANGLE = 54238.6618 DIHED = 76287.8306 1-4 NB = 25366.2016 1-4 EEL = 341359.2014 VDWAALS = 230912.0993 EELEC = -2881321.6409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 87212.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644308.3069 EKtot = 487275.8650 EPtot = -2131584.1718 BOND = 20632.9338 ANGLE = 54487.0454 DIHED = 76167.9729 1-4 NB = 25346.5219 1-4 EEL = 341280.3184 VDWAALS = 230398.0856 EELEC = -2879897.0499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 87213.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644309.7528 EKtot = 487716.1794 EPtot = -2132025.9322 BOND = 20527.4013 ANGLE = 54762.6201 DIHED = 75911.2572 1-4 NB = 25198.9163 1-4 EEL = 341354.9899 VDWAALS = 230171.0947 EELEC = -2879952.2117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 87214.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644307.0308 EKtot = 487682.7152 EPtot = -2131989.7460 BOND = 20736.7498 ANGLE = 54354.6054 DIHED = 76176.1155 1-4 NB = 25154.1399 1-4 EEL = 341095.9049 VDWAALS = 229572.1339 EELEC = -2879079.3955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 87215.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644308.7628 EKtot = 487702.8983 EPtot = -2132011.6611 BOND = 20499.5597 ANGLE = 54374.1103 DIHED = 76135.0056 1-4 NB = 25417.2134 1-4 EEL = 341440.5684 VDWAALS = 231823.6756 EELEC = -2881701.7942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 87216.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644310.0547 EKtot = 487787.0690 EPtot = -2132097.1237 BOND = 20506.1345 ANGLE = 54131.3248 DIHED = 76087.1130 1-4 NB = 25360.9010 1-4 EEL = 341365.6598 VDWAALS = 231143.9505 EELEC = -2880692.2072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 87217.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644310.5689 EKtot = 487128.3604 EPtot = -2131438.9292 BOND = 20265.2895 ANGLE = 54271.8126 DIHED = 76144.7298 1-4 NB = 25316.0863 1-4 EEL = 341470.0504 VDWAALS = 230017.5391 EELEC = -2878924.4369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 87218.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644308.6814 EKtot = 487322.9586 EPtot = -2131631.6400 BOND = 20555.1654 ANGLE = 54108.9816 DIHED = 76131.0712 1-4 NB = 25302.6917 1-4 EEL = 341405.4061 VDWAALS = 230251.6286 EELEC = -2879386.5846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 87219.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644306.1809 EKtot = 487463.2969 EPtot = -2131769.4777 BOND = 20597.5450 ANGLE = 54260.7482 DIHED = 76073.9310 1-4 NB = 25220.5985 1-4 EEL = 340849.2330 VDWAALS = 230790.2390 EELEC = -2879561.7724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 87220.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644308.2421 EKtot = 487089.8140 EPtot = -2131398.0561 BOND = 20431.3418 ANGLE = 54359.7214 DIHED = 76342.3975 1-4 NB = 25222.3573 1-4 EEL = 340981.8463 VDWAALS = 230196.9537 EELEC = -2878932.6742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 87221.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644305.9622 EKtot = 488083.9843 EPtot = -2132389.9466 BOND = 20424.3669 ANGLE = 53960.0782 DIHED = 76034.7645 1-4 NB = 25336.3657 1-4 EEL = 341541.5610 VDWAALS = 231410.2410 EELEC = -2881097.3239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 87222.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644310.6331 EKtot = 488183.5691 EPtot = -2132494.2022 BOND = 20449.4372 ANGLE = 53993.2590 DIHED = 76223.3668 1-4 NB = 25334.6991 1-4 EEL = 341494.0298 VDWAALS = 230474.3855 EELEC = -2880463.3797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 87223.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644308.2887 EKtot = 487826.6790 EPtot = -2132134.9677 BOND = 20403.9270 ANGLE = 54399.3883 DIHED = 76091.0005 1-4 NB = 25308.2984 1-4 EEL = 341306.0536 VDWAALS = 231522.1182 EELEC = -2881165.7537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 87224.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644306.5434 EKtot = 487262.0039 EPtot = -2131568.5474 BOND = 20576.8070 ANGLE = 54700.3045 DIHED = 76229.4571 1-4 NB = 25252.9186 1-4 EEL = 341381.0379 VDWAALS = 230731.0017 EELEC = -2880440.0742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 87225.000 TEMP(K) = 319.80 PRESS = 0.0 Etot = -1644311.8624 EKtot = 489212.7668 EPtot = -2133524.6293 BOND = 20333.9101 ANGLE = 54492.7978 DIHED = 76179.3883 1-4 NB = 25316.1091 1-4 EEL = 340911.2729 VDWAALS = 230296.2876 EELEC = -2881054.3950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 87226.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644313.6674 EKtot = 488321.8410 EPtot = -2132635.5084 BOND = 20338.8006 ANGLE = 54319.7107 DIHED = 76000.7812 1-4 NB = 25433.1291 1-4 EEL = 341472.8865 VDWAALS = 229995.7449 EELEC = -2880196.5614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 87227.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644312.5081 EKtot = 488416.9612 EPtot = -2132729.4693 BOND = 20455.2351 ANGLE = 54560.1722 DIHED = 76119.8402 1-4 NB = 25249.6623 1-4 EEL = 341340.8566 VDWAALS = 231569.9896 EELEC = -2882025.2254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 87228.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644314.5691 EKtot = 488015.7589 EPtot = -2132330.3280 BOND = 20345.4925 ANGLE = 54191.8391 DIHED = 76302.8519 1-4 NB = 25276.0132 1-4 EEL = 341395.9861 VDWAALS = 230914.0791 EELEC = -2880756.5899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 87229.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644308.7887 EKtot = 487657.8075 EPtot = -2131966.5961 BOND = 20392.9843 ANGLE = 54409.0336 DIHED = 76172.8785 1-4 NB = 25406.0159 1-4 EEL = 341575.8664 VDWAALS = 231099.3491 EELEC = -2881022.7240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 87230.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644303.5888 EKtot = 487877.1035 EPtot = -2132180.6923 BOND = 20528.2217 ANGLE = 54277.2789 DIHED = 76358.9788 1-4 NB = 25340.8898 1-4 EEL = 341234.1780 VDWAALS = 230161.7518 EELEC = -2880081.9912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 87231.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644311.2132 EKtot = 488131.9616 EPtot = -2132443.1748 BOND = 20483.2778 ANGLE = 54364.6641 DIHED = 76195.5706 1-4 NB = 25246.1101 1-4 EEL = 341387.2917 VDWAALS = 229462.4273 EELEC = -2879582.5164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 87232.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644314.1068 EKtot = 487313.8258 EPtot = -2131627.9326 BOND = 20239.2134 ANGLE = 54511.2966 DIHED = 76260.2185 1-4 NB = 25220.7305 1-4 EEL = 341192.8333 VDWAALS = 229977.1859 EELEC = -2879029.4107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 87233.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644313.2247 EKtot = 487768.4919 EPtot = -2132081.7166 BOND = 20487.4313 ANGLE = 53944.3128 DIHED = 76144.2633 1-4 NB = 25289.5082 1-4 EEL = 341230.1541 VDWAALS = 231988.5852 EELEC = -2881165.9715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 87234.000 TEMP(K) = 319.51 PRESS = 0.0 Etot = -1644314.2761 EKtot = 488762.4776 EPtot = -2133076.7537 BOND = 20507.7514 ANGLE = 54158.6479 DIHED = 76215.0422 1-4 NB = 25294.5282 1-4 EEL = 341249.0703 VDWAALS = 231044.7238 EELEC = -2881546.5175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 87235.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644309.7191 EKtot = 487803.9995 EPtot = -2132113.7186 BOND = 20571.7096 ANGLE = 54148.0273 DIHED = 76279.3128 1-4 NB = 25233.6562 1-4 EEL = 341390.9046 VDWAALS = 230072.1809 EELEC = -2879809.5101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 87236.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644305.2806 EKtot = 487237.4433 EPtot = -2131542.7239 BOND = 20394.6134 ANGLE = 54506.6012 DIHED = 76128.6883 1-4 NB = 25334.9670 1-4 EEL = 341015.5143 VDWAALS = 230977.3875 EELEC = -2879900.4955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 87237.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644302.4298 EKtot = 487922.9570 EPtot = -2132225.3868 BOND = 20475.6105 ANGLE = 54333.1515 DIHED = 76170.9304 1-4 NB = 25200.7964 1-4 EEL = 341250.7878 VDWAALS = 230899.6172 EELEC = -2880556.2805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 87238.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644308.2347 EKtot = 488250.8177 EPtot = -2132559.0524 BOND = 20371.4386 ANGLE = 54393.6461 DIHED = 76337.1932 1-4 NB = 25266.0914 1-4 EEL = 341196.5114 VDWAALS = 230442.9557 EELEC = -2880566.8887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 87239.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644309.4368 EKtot = 488390.1271 EPtot = -2132699.5639 BOND = 20780.6911 ANGLE = 54503.8823 DIHED = 76233.0884 1-4 NB = 25160.1086 1-4 EEL = 341053.5990 VDWAALS = 230646.8619 EELEC = -2881077.7952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4271E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 87240.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644310.7219 EKtot = 488422.7048 EPtot = -2132733.4266 BOND = 20511.6531 ANGLE = 54432.7066 DIHED = 76205.0187 1-4 NB = 25124.7333 1-4 EEL = 341163.1786 VDWAALS = 230178.0100 EELEC = -2880348.7270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 87241.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644311.6027 EKtot = 487646.7891 EPtot = -2131958.3918 BOND = 20405.0282 ANGLE = 54446.3588 DIHED = 76218.2275 1-4 NB = 25388.2217 1-4 EEL = 341570.2638 VDWAALS = 230481.2195 EELEC = -2880467.7113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 87242.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644312.3245 EKtot = 488000.6008 EPtot = -2132312.9253 BOND = 20407.8797 ANGLE = 54376.5492 DIHED = 76285.0479 1-4 NB = 25212.8354 1-4 EEL = 341293.9532 VDWAALS = 232056.5481 EELEC = -2881945.7389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 87243.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644308.5365 EKtot = 487455.5232 EPtot = -2131764.0598 BOND = 20262.3654 ANGLE = 54441.7085 DIHED = 76246.0092 1-4 NB = 25286.1941 1-4 EEL = 341431.0064 VDWAALS = 228761.6360 EELEC = -2878192.9794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 87244.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644307.4592 EKtot = 487438.5979 EPtot = -2131746.0571 BOND = 20526.4661 ANGLE = 54368.5917 DIHED = 76317.9156 1-4 NB = 25133.8941 1-4 EEL = 341215.4078 VDWAALS = 230232.3898 EELEC = -2879540.7223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 87245.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644315.0378 EKtot = 487492.3498 EPtot = -2131807.3875 BOND = 20386.5247 ANGLE = 54399.9394 DIHED = 76175.9619 1-4 NB = 25363.1461 1-4 EEL = 341421.8103 VDWAALS = 230167.5168 EELEC = -2879722.2867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 87246.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644308.6618 EKtot = 488392.4844 EPtot = -2132701.1463 BOND = 20350.1779 ANGLE = 54471.4726 DIHED = 76366.6502 1-4 NB = 25254.1687 1-4 EEL = 341380.6346 VDWAALS = 231376.2562 EELEC = -2881900.5065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 87247.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644313.8273 EKtot = 487798.7444 EPtot = -2132112.5717 BOND = 20411.2242 ANGLE = 54278.7150 DIHED = 76282.8800 1-4 NB = 25198.8321 1-4 EEL = 341351.0951 VDWAALS = 231732.6217 EELEC = -2881367.9399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 87248.000 TEMP(K) = 318.34 PRESS = 0.0 Etot = -1644304.3094 EKtot = 486978.0200 EPtot = -2131282.3295 BOND = 20416.7972 ANGLE = 54419.6206 DIHED = 76046.8249 1-4 NB = 25320.9797 1-4 EEL = 341357.3386 VDWAALS = 231437.3212 EELEC = -2880281.2116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 87249.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644308.8680 EKtot = 487947.2548 EPtot = -2132256.1228 BOND = 20373.1761 ANGLE = 54503.5181 DIHED = 76192.6377 1-4 NB = 25293.4134 1-4 EEL = 341287.3322 VDWAALS = 231141.3322 EELEC = -2881047.5325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 87250.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644313.1970 EKtot = 488134.6586 EPtot = -2132447.8556 BOND = 20531.0778 ANGLE = 54247.5400 DIHED = 76186.5001 1-4 NB = 25191.5753 1-4 EEL = 341256.6345 VDWAALS = 232418.0887 EELEC = -2882279.2719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 87251.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644304.0400 EKtot = 487311.6460 EPtot = -2131615.6860 BOND = 20501.1190 ANGLE = 54529.4981 DIHED = 76126.4454 1-4 NB = 25312.4784 1-4 EEL = 341462.8654 VDWAALS = 228649.7160 EELEC = -2878197.8084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 87252.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644308.1852 EKtot = 487942.9354 EPtot = -2132251.1206 BOND = 20353.1483 ANGLE = 54434.3007 DIHED = 76206.9040 1-4 NB = 25182.0306 1-4 EEL = 341491.7905 VDWAALS = 231277.9876 EELEC = -2881197.2823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 87253.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644307.3448 EKtot = 487786.8929 EPtot = -2132094.2377 BOND = 20469.4653 ANGLE = 54481.8905 DIHED = 76130.2444 1-4 NB = 25234.4224 1-4 EEL = 341401.3202 VDWAALS = 231466.4796 EELEC = -2881278.0601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 87254.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644306.4577 EKtot = 487574.6532 EPtot = -2131881.1109 BOND = 20559.9818 ANGLE = 54410.6711 DIHED = 76328.6565 1-4 NB = 25205.9475 1-4 EEL = 341084.0401 VDWAALS = 230374.7779 EELEC = -2879845.1858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 87255.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644303.9788 EKtot = 487976.8196 EPtot = -2132280.7984 BOND = 20355.9579 ANGLE = 54526.3790 DIHED = 76214.7439 1-4 NB = 25288.2851 1-4 EEL = 341524.3051 VDWAALS = 230205.7534 EELEC = -2880396.2229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 87256.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644306.3975 EKtot = 487706.1495 EPtot = -2132012.5470 BOND = 20512.9761 ANGLE = 54271.7957 DIHED = 76270.7722 1-4 NB = 25187.4048 1-4 EEL = 341315.9973 VDWAALS = 230127.5586 EELEC = -2879699.0516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 87257.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644306.2127 EKtot = 487591.3834 EPtot = -2131897.5961 BOND = 20459.0124 ANGLE = 54640.9597 DIHED = 76259.6650 1-4 NB = 25216.4237 1-4 EEL = 341241.3254 VDWAALS = 229792.9573 EELEC = -2879507.9397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 87258.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644305.1026 EKtot = 488241.8564 EPtot = -2132546.9589 BOND = 20639.6467 ANGLE = 54152.7019 DIHED = 76061.0538 1-4 NB = 25201.9749 1-4 EEL = 341485.1785 VDWAALS = 231672.4347 EELEC = -2881759.9494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 87259.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644307.8912 EKtot = 487757.9845 EPtot = -2132065.8757 BOND = 20256.3196 ANGLE = 54332.8923 DIHED = 76294.3363 1-4 NB = 25332.2819 1-4 EEL = 341719.4770 VDWAALS = 230520.3878 EELEC = -2880521.5706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 87260.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644305.6535 EKtot = 487527.9180 EPtot = -2131833.5715 BOND = 20223.7227 ANGLE = 54590.4757 DIHED = 76352.6853 1-4 NB = 25376.2474 1-4 EEL = 341383.2858 VDWAALS = 230613.8786 EELEC = -2880373.8670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 87261.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644303.4706 EKtot = 487416.8082 EPtot = -2131720.2788 BOND = 20489.6278 ANGLE = 54530.5893 DIHED = 76296.0461 1-4 NB = 25371.5290 1-4 EEL = 341478.5723 VDWAALS = 229940.3056 EELEC = -2879826.9489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 87262.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644305.4937 EKtot = 487777.0824 EPtot = -2132082.5761 BOND = 20375.0420 ANGLE = 54810.0234 DIHED = 76230.1679 1-4 NB = 25324.8627 1-4 EEL = 341364.7303 VDWAALS = 231177.0748 EELEC = -2881364.4772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 87263.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644302.0257 EKtot = 488093.2653 EPtot = -2132395.2910 BOND = 20445.1312 ANGLE = 54457.7819 DIHED = 76353.9996 1-4 NB = 25383.7039 1-4 EEL = 341422.5990 VDWAALS = 230821.7695 EELEC = -2881280.2761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 87264.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644303.2132 EKtot = 487602.1022 EPtot = -2131905.3154 BOND = 20324.5387 ANGLE = 54421.0438 DIHED = 76262.7626 1-4 NB = 25301.8497 1-4 EEL = 341337.0966 VDWAALS = 232233.6929 EELEC = -2881786.2997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 87265.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644307.6610 EKtot = 487687.1324 EPtot = -2131994.7934 BOND = 20515.2882 ANGLE = 54445.4392 DIHED = 76265.0605 1-4 NB = 25312.8675 1-4 EEL = 341486.5800 VDWAALS = 230804.9261 EELEC = -2880824.9548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 87266.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644306.9104 EKtot = 488091.0705 EPtot = -2132397.9809 BOND = 20560.2510 ANGLE = 54169.8233 DIHED = 76343.7087 1-4 NB = 25216.4169 1-4 EEL = 341213.4633 VDWAALS = 229554.8707 EELEC = -2879456.5147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 87267.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644309.7269 EKtot = 488405.1582 EPtot = -2132714.8851 BOND = 20443.9924 ANGLE = 54414.2808 DIHED = 76194.5135 1-4 NB = 25250.6820 1-4 EEL = 341422.9688 VDWAALS = 231840.1472 EELEC = -2882281.4698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 87268.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644305.9282 EKtot = 487965.2941 EPtot = -2132271.2224 BOND = 20366.0432 ANGLE = 54279.7999 DIHED = 76206.2312 1-4 NB = 25177.1003 1-4 EEL = 341349.2806 VDWAALS = 230728.0475 EELEC = -2880377.7250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 87269.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644314.3154 EKtot = 487471.2431 EPtot = -2131785.5585 BOND = 20431.7240 ANGLE = 54160.8325 DIHED = 76316.9439 1-4 NB = 25332.0052 1-4 EEL = 340998.2151 VDWAALS = 230819.3917 EELEC = -2879844.6708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 87270.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644306.8010 EKtot = 488184.1161 EPtot = -2132490.9171 BOND = 20603.4197 ANGLE = 54221.8213 DIHED = 76129.9801 1-4 NB = 25204.9970 1-4 EEL = 341136.6618 VDWAALS = 231609.6827 EELEC = -2881397.4798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 87271.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644304.4430 EKtot = 487818.3574 EPtot = -2132122.8004 BOND = 20647.8925 ANGLE = 54051.7984 DIHED = 76136.5807 1-4 NB = 25231.9951 1-4 EEL = 341331.1586 VDWAALS = 232580.4011 EELEC = -2882102.6268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 87272.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644307.3711 EKtot = 487949.8155 EPtot = -2132257.1866 BOND = 20544.4499 ANGLE = 54345.9187 DIHED = 76225.3038 1-4 NB = 25272.3141 1-4 EEL = 341386.3222 VDWAALS = 230287.1565 EELEC = -2880318.6518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 87273.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644309.0327 EKtot = 488270.0207 EPtot = -2132579.0534 BOND = 20563.4577 ANGLE = 54527.0906 DIHED = 76249.1414 1-4 NB = 25147.6079 1-4 EEL = 341300.9618 VDWAALS = 230443.7886 EELEC = -2880811.1014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 87274.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644305.8562 EKtot = 487499.3379 EPtot = -2131805.1941 BOND = 20363.2360 ANGLE = 54039.6120 DIHED = 76216.6095 1-4 NB = 25214.4949 1-4 EEL = 341559.2596 VDWAALS = 230481.3045 EELEC = -2879679.7104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 87275.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644309.1574 EKtot = 488050.3741 EPtot = -2132359.5316 BOND = 20435.8889 ANGLE = 53749.5128 DIHED = 76130.7872 1-4 NB = 25286.4240 1-4 EEL = 341475.5810 VDWAALS = 230502.2114 EELEC = -2879939.9369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 87276.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644308.1588 EKtot = 487297.7124 EPtot = -2131605.8712 BOND = 20630.8467 ANGLE = 54513.8634 DIHED = 76322.1341 1-4 NB = 25043.9008 1-4 EEL = 341214.8436 VDWAALS = 230671.6971 EELEC = -2880003.1571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 87277.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644308.3556 EKtot = 488026.1541 EPtot = -2132334.5098 BOND = 20513.5235 ANGLE = 54462.9957 DIHED = 76234.8439 1-4 NB = 25256.0645 1-4 EEL = 341257.3515 VDWAALS = 230402.0246 EELEC = -2880461.3135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 87278.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644309.1302 EKtot = 488215.8231 EPtot = -2132524.9534 BOND = 20347.3780 ANGLE = 54197.8752 DIHED = 76222.8965 1-4 NB = 25261.9990 1-4 EEL = 341298.0851 VDWAALS = 229478.0277 EELEC = -2879331.2147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 87279.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644303.7900 EKtot = 487568.4033 EPtot = -2131872.1934 BOND = 20576.7027 ANGLE = 54633.2055 DIHED = 76315.7147 1-4 NB = 25234.9208 1-4 EEL = 341318.8991 VDWAALS = 230296.2749 EELEC = -2880247.9110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 87280.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644309.6568 EKtot = 488039.5602 EPtot = -2132349.2170 BOND = 20608.8211 ANGLE = 54408.4005 DIHED = 76185.6019 1-4 NB = 25265.6798 1-4 EEL = 341052.2304 VDWAALS = 230485.1278 EELEC = -2880355.0784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 87281.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644307.6378 EKtot = 487774.1602 EPtot = -2132081.7980 BOND = 20541.1282 ANGLE = 54703.8781 DIHED = 76331.9590 1-4 NB = 25215.8490 1-4 EEL = 340990.8695 VDWAALS = 231714.9045 EELEC = -2881580.3864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 87282.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644306.5886 EKtot = 487501.6370 EPtot = -2131808.2256 BOND = 20291.9271 ANGLE = 54552.7701 DIHED = 76100.1293 1-4 NB = 25313.2599 1-4 EEL = 341508.3097 VDWAALS = 230253.6230 EELEC = -2879828.2446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 87283.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644305.3066 EKtot = 487208.0845 EPtot = -2131513.3911 BOND = 20518.8135 ANGLE = 54466.1252 DIHED = 76369.6446 1-4 NB = 25224.5951 1-4 EEL = 341240.9831 VDWAALS = 230343.1956 EELEC = -2879676.7483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 87284.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644306.3801 EKtot = 487917.7589 EPtot = -2132224.1390 BOND = 20448.0553 ANGLE = 54418.3739 DIHED = 76223.7264 1-4 NB = 25272.2505 1-4 EEL = 341353.6659 VDWAALS = 230256.2297 EELEC = -2880196.4408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 87285.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644311.3771 EKtot = 487689.9864 EPtot = -2132001.3635 BOND = 20423.9515 ANGLE = 54316.1509 DIHED = 76334.9508 1-4 NB = 25287.2672 1-4 EEL = 341311.1362 VDWAALS = 230440.1529 EELEC = -2880114.9731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 87286.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644313.0967 EKtot = 488540.4590 EPtot = -2132853.5558 BOND = 20459.8461 ANGLE = 54398.7119 DIHED = 76327.3825 1-4 NB = 25391.3626 1-4 EEL = 341246.2507 VDWAALS = 230548.1297 EELEC = -2881225.2393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 87287.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644311.2255 EKtot = 488100.0713 EPtot = -2132411.2968 BOND = 20486.8081 ANGLE = 54189.0129 DIHED = 76304.5664 1-4 NB = 25296.2944 1-4 EEL = 341372.6382 VDWAALS = 230492.9227 EELEC = -2880553.5396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 87288.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644311.0710 EKtot = 488067.7110 EPtot = -2132378.7820 BOND = 20576.1002 ANGLE = 54237.2246 DIHED = 76183.4971 1-4 NB = 25343.8425 1-4 EEL = 341477.3106 VDWAALS = 231059.9474 EELEC = -2881256.7043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 87289.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644308.2539 EKtot = 488233.4358 EPtot = -2132541.6898 BOND = 20432.4683 ANGLE = 54602.3232 DIHED = 76253.7012 1-4 NB = 25205.5310 1-4 EEL = 341382.8099 VDWAALS = 231664.9625 EELEC = -2882083.4859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 87290.000 TEMP(K) = 318.20 PRESS = 0.0 Etot = -1644308.3144 EKtot = 486764.1552 EPtot = -2131072.4695 BOND = 20632.7963 ANGLE = 54689.2398 DIHED = 76259.7586 1-4 NB = 25259.2033 1-4 EEL = 341258.6971 VDWAALS = 230202.5188 EELEC = -2879374.6835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 87291.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644308.4052 EKtot = 488212.7354 EPtot = -2132521.1406 BOND = 20504.4604 ANGLE = 54458.5207 DIHED = 76339.0738 1-4 NB = 25223.0120 1-4 EEL = 341139.9028 VDWAALS = 230721.7345 EELEC = -2880907.8447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 87292.000 TEMP(K) = 319.52 PRESS = 0.0 Etot = -1644308.9126 EKtot = 488780.0612 EPtot = -2133088.9738 BOND = 20636.9977 ANGLE = 54364.2972 DIHED = 76217.2799 1-4 NB = 25041.2930 1-4 EEL = 341162.2290 VDWAALS = 230430.6042 EELEC = -2880941.6748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 87293.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644307.4717 EKtot = 488024.7693 EPtot = -2132332.2410 BOND = 20412.0985 ANGLE = 54897.1230 DIHED = 76155.1563 1-4 NB = 25299.9429 1-4 EEL = 341292.5674 VDWAALS = 230340.7180 EELEC = -2880729.8471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 87294.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644308.7127 EKtot = 487559.1537 EPtot = -2131867.8664 BOND = 20618.5410 ANGLE = 54579.4115 DIHED = 76173.7769 1-4 NB = 25291.6125 1-4 EEL = 341386.2224 VDWAALS = 229652.7376 EELEC = -2879570.1682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 87295.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644309.4992 EKtot = 488085.5507 EPtot = -2132395.0499 BOND = 20541.0357 ANGLE = 54427.2906 DIHED = 76229.6799 1-4 NB = 25159.5925 1-4 EEL = 341302.5652 VDWAALS = 230532.0473 EELEC = -2880587.2612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 87296.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644312.5241 EKtot = 487887.0043 EPtot = -2132199.5284 BOND = 20422.2741 ANGLE = 54260.7859 DIHED = 76188.9715 1-4 NB = 25255.5282 1-4 EEL = 341569.5130 VDWAALS = 231121.9977 EELEC = -2881018.5987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 87297.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644309.7020 EKtot = 487540.4698 EPtot = -2131850.1717 BOND = 20240.6984 ANGLE = 54396.0925 DIHED = 76281.3549 1-4 NB = 25392.7475 1-4 EEL = 341346.7275 VDWAALS = 231026.9791 EELEC = -2880534.7716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 87298.000 TEMP(K) = 318.30 PRESS = 0.0 Etot = -1644304.4788 EKtot = 486915.1473 EPtot = -2131219.6261 BOND = 20510.4249 ANGLE = 54582.6620 DIHED = 76342.0869 1-4 NB = 25298.8968 1-4 EEL = 341136.2294 VDWAALS = 229796.8806 EELEC = -2878886.8068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 87299.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644311.1106 EKtot = 488496.7892 EPtot = -2132807.8998 BOND = 20557.1753 ANGLE = 54372.3144 DIHED = 76272.9187 1-4 NB = 25220.3837 1-4 EEL = 341217.6095 VDWAALS = 231329.8903 EELEC = -2881778.1918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 87300.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644303.0153 EKtot = 488175.5418 EPtot = -2132478.5571 BOND = 20558.3744 ANGLE = 54603.4574 DIHED = 76103.5328 1-4 NB = 25219.9479 1-4 EEL = 341257.1574 VDWAALS = 230608.3455 EELEC = -2880829.3726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 87301.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644303.3251 EKtot = 488058.7871 EPtot = -2132362.1122 BOND = 20503.0719 ANGLE = 54393.0205 DIHED = 76319.9934 1-4 NB = 25360.7207 1-4 EEL = 341434.0031 VDWAALS = 230523.6180 EELEC = -2880896.5399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 87302.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644304.7871 EKtot = 487836.5648 EPtot = -2132141.3520 BOND = 20535.1896 ANGLE = 54596.5394 DIHED = 76233.9228 1-4 NB = 25248.5914 1-4 EEL = 341489.8535 VDWAALS = 232167.3639 EELEC = -2882412.8124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 87303.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644307.1310 EKtot = 487527.2174 EPtot = -2131834.3484 BOND = 20646.6038 ANGLE = 54803.0183 DIHED = 76305.6004 1-4 NB = 25184.5476 1-4 EEL = 340820.6318 VDWAALS = 229523.2710 EELEC = -2879118.0212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 87304.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644313.3533 EKtot = 487978.2172 EPtot = -2132291.5705 BOND = 20567.8731 ANGLE = 54400.8761 DIHED = 76149.4775 1-4 NB = 25073.5974 1-4 EEL = 341000.1233 VDWAALS = 230828.7359 EELEC = -2880312.2538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 87305.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644314.8643 EKtot = 488089.7374 EPtot = -2132404.6017 BOND = 20248.2038 ANGLE = 54283.2025 DIHED = 76186.0413 1-4 NB = 25222.3289 1-4 EEL = 341339.8282 VDWAALS = 230558.9957 EELEC = -2880243.2021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 87306.000 TEMP(K) = 319.78 PRESS = 0.0 Etot = -1644313.7008 EKtot = 489182.7736 EPtot = -2133496.4744 BOND = 20431.9671 ANGLE = 54103.1296 DIHED = 76200.9194 1-4 NB = 25225.5377 1-4 EEL = 341156.5570 VDWAALS = 231016.3930 EELEC = -2881630.9782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 87307.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644306.2882 EKtot = 487163.8781 EPtot = -2131470.1664 BOND = 20591.7724 ANGLE = 54467.6562 DIHED = 76207.8281 1-4 NB = 25299.4277 1-4 EEL = 341165.9974 VDWAALS = 231345.0128 EELEC = -2880547.8610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 87308.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644306.0174 EKtot = 487297.6920 EPtot = -2131603.7094 BOND = 20501.2421 ANGLE = 54215.5989 DIHED = 76415.9421 1-4 NB = 25341.6408 1-4 EEL = 341452.4293 VDWAALS = 229531.5682 EELEC = -2879062.1309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 87309.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644306.7427 EKtot = 488187.5886 EPtot = -2132494.3313 BOND = 20622.5124 ANGLE = 54042.9334 DIHED = 76156.6992 1-4 NB = 25347.0741 1-4 EEL = 341297.2021 VDWAALS = 231066.7629 EELEC = -2881027.5154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 87310.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644304.8764 EKtot = 487860.4809 EPtot = -2132165.3573 BOND = 20565.3564 ANGLE = 54392.0207 DIHED = 76228.3593 1-4 NB = 25188.6820 1-4 EEL = 341299.4726 VDWAALS = 231287.8837 EELEC = -2881127.1319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 87311.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644301.8719 EKtot = 487258.9211 EPtot = -2131560.7930 BOND = 20362.9483 ANGLE = 54361.2321 DIHED = 76276.7182 1-4 NB = 25327.8334 1-4 EEL = 341614.2794 VDWAALS = 230866.1709 EELEC = -2880369.9752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 87312.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644310.2277 EKtot = 488500.4526 EPtot = -2132810.6804 BOND = 20341.2562 ANGLE = 54430.1533 DIHED = 76231.5349 1-4 NB = 25229.7566 1-4 EEL = 341410.1721 VDWAALS = 232379.0232 EELEC = -2882832.5767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 87313.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644311.9334 EKtot = 488150.7653 EPtot = -2132462.6988 BOND = 20367.5309 ANGLE = 54055.5027 DIHED = 76170.4032 1-4 NB = 25381.9701 1-4 EEL = 341463.0705 VDWAALS = 230766.8501 EELEC = -2880668.0264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 87314.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644303.3889 EKtot = 487641.9416 EPtot = -2131945.3305 BOND = 20477.9627 ANGLE = 54242.5399 DIHED = 76165.3048 1-4 NB = 25359.3508 1-4 EEL = 341274.6114 VDWAALS = 230812.6030 EELEC = -2880277.7032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 87315.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644309.5906 EKtot = 488105.7172 EPtot = -2132415.3078 BOND = 20366.1464 ANGLE = 54167.2552 DIHED = 76332.9325 1-4 NB = 25233.9567 1-4 EEL = 341259.1440 VDWAALS = 230589.5735 EELEC = -2880364.3161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 87316.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644305.7190 EKtot = 488047.6873 EPtot = -2132353.4063 BOND = 20400.6339 ANGLE = 54070.4549 DIHED = 76090.8149 1-4 NB = 25302.0457 1-4 EEL = 341413.8980 VDWAALS = 230929.3014 EELEC = -2880560.5552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 87317.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644306.1086 EKtot = 487739.2155 EPtot = -2132045.3241 BOND = 20445.0848 ANGLE = 54396.3744 DIHED = 76157.3037 1-4 NB = 25096.3129 1-4 EEL = 341245.2743 VDWAALS = 230427.0386 EELEC = -2879812.7128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 87318.000 TEMP(K) = 319.59 PRESS = 0.0 Etot = -1644309.1661 EKtot = 488887.6488 EPtot = -2133196.8148 BOND = 20417.0107 ANGLE = 54251.6069 DIHED = 76085.9421 1-4 NB = 25171.6931 1-4 EEL = 341211.4193 VDWAALS = 231561.3124 EELEC = -2881895.7993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 87319.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644309.0376 EKtot = 487710.7099 EPtot = -2132019.7474 BOND = 20405.5962 ANGLE = 54185.0119 DIHED = 76294.9234 1-4 NB = 25296.9033 1-4 EEL = 341374.1440 VDWAALS = 230363.8818 EELEC = -2879940.2080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 87320.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644305.4580 EKtot = 487715.5063 EPtot = -2132020.9643 BOND = 20414.3700 ANGLE = 54362.4194 DIHED = 76379.7693 1-4 NB = 25265.2899 1-4 EEL = 341678.0076 VDWAALS = 229191.0506 EELEC = -2879311.8712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 87321.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644305.8857 EKtot = 487395.4321 EPtot = -2131701.3179 BOND = 20383.3190 ANGLE = 54085.0038 DIHED = 76284.6303 1-4 NB = 25399.7373 1-4 EEL = 341492.5158 VDWAALS = 230874.9023 EELEC = -2880221.4263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 87322.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644305.1533 EKtot = 487697.2640 EPtot = -2132002.4174 BOND = 20473.7976 ANGLE = 54151.1409 DIHED = 76210.4496 1-4 NB = 25195.9834 1-4 EEL = 341459.7768 VDWAALS = 230024.0265 EELEC = -2879517.5923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 87323.000 TEMP(K) = 319.57 PRESS = 0.0 Etot = -1644303.2007 EKtot = 488847.9272 EPtot = -2133151.1279 BOND = 20460.6560 ANGLE = 54359.3050 DIHED = 76153.8899 1-4 NB = 25251.5073 1-4 EEL = 341354.8288 VDWAALS = 231941.2263 EELEC = -2882672.5413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 87324.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644307.7523 EKtot = 487822.7481 EPtot = -2132130.5004 BOND = 20393.9453 ANGLE = 54187.6485 DIHED = 76362.5551 1-4 NB = 25298.1654 1-4 EEL = 341348.5074 VDWAALS = 230117.0816 EELEC = -2879838.4036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 87325.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644304.0931 EKtot = 487861.1132 EPtot = -2132165.2063 BOND = 20461.2585 ANGLE = 54473.3949 DIHED = 76202.7531 1-4 NB = 25207.3886 1-4 EEL = 340981.9648 VDWAALS = 230517.2575 EELEC = -2880009.2236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 87326.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644305.1288 EKtot = 487782.7672 EPtot = -2132087.8960 BOND = 20426.2490 ANGLE = 54307.8811 DIHED = 76141.9502 1-4 NB = 25232.9525 1-4 EEL = 341205.6070 VDWAALS = 229492.8279 EELEC = -2878895.3637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 87327.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644302.4516 EKtot = 487646.9755 EPtot = -2131949.4271 BOND = 20387.0807 ANGLE = 54286.9144 DIHED = 76342.2501 1-4 NB = 25284.7439 1-4 EEL = 341292.8864 VDWAALS = 229216.0850 EELEC = -2878759.3877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 87328.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644305.1757 EKtot = 487993.8635 EPtot = -2132299.0392 BOND = 20357.5708 ANGLE = 54295.1788 DIHED = 76072.2061 1-4 NB = 25324.0154 1-4 EEL = 341125.3809 VDWAALS = 230662.1631 EELEC = -2880135.5544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 87329.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644310.4995 EKtot = 487581.1056 EPtot = -2131891.6051 BOND = 20594.6480 ANGLE = 54065.5360 DIHED = 76321.8531 1-4 NB = 25233.7042 1-4 EEL = 341432.5203 VDWAALS = 231826.0174 EELEC = -2881365.8840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 87330.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644307.5672 EKtot = 487446.8594 EPtot = -2131754.4266 BOND = 20652.5248 ANGLE = 54407.1773 DIHED = 76063.4180 1-4 NB = 25116.6656 1-4 EEL = 341211.3617 VDWAALS = 230056.4417 EELEC = -2879262.0156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 87331.000 TEMP(K) = 318.31 PRESS = 0.0 Etot = -1644307.9294 EKtot = 486923.8917 EPtot = -2131231.8212 BOND = 20471.0230 ANGLE = 54392.9968 DIHED = 76297.2232 1-4 NB = 25167.7137 1-4 EEL = 341380.4134 VDWAALS = 230469.7541 EELEC = -2879410.9455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 87332.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644305.2320 EKtot = 487460.4879 EPtot = -2131765.7199 BOND = 20309.7152 ANGLE = 54330.3165 DIHED = 76075.2374 1-4 NB = 25282.5473 1-4 EEL = 341443.6213 VDWAALS = 230811.9824 EELEC = -2880019.1400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 87333.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644307.0374 EKtot = 488066.6075 EPtot = -2132373.6449 BOND = 20444.1842 ANGLE = 54086.2442 DIHED = 76268.7272 1-4 NB = 25235.5657 1-4 EEL = 341359.1898 VDWAALS = 229657.3267 EELEC = -2879424.8827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 87334.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644304.4756 EKtot = 487627.4499 EPtot = -2131931.9255 BOND = 20456.9670 ANGLE = 53909.3675 DIHED = 76107.9718 1-4 NB = 25224.4282 1-4 EEL = 341394.7602 VDWAALS = 231587.8008 EELEC = -2880613.2211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 87335.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644299.2930 EKtot = 487717.5380 EPtot = -2132016.8310 BOND = 20449.7559 ANGLE = 54180.4276 DIHED = 76300.9512 1-4 NB = 25195.7899 1-4 EEL = 341216.5614 VDWAALS = 230901.6516 EELEC = -2880261.9687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 87336.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644298.6810 EKtot = 488513.3149 EPtot = -2132811.9959 BOND = 20585.0419 ANGLE = 54427.3006 DIHED = 76080.9953 1-4 NB = 25163.9074 1-4 EEL = 341324.7549 VDWAALS = 231375.9658 EELEC = -2881769.9618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 87337.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644302.1031 EKtot = 488015.7246 EPtot = -2132317.8277 BOND = 20621.4277 ANGLE = 53967.2611 DIHED = 76229.0529 1-4 NB = 25244.8397 1-4 EEL = 341115.1197 VDWAALS = 231228.0361 EELEC = -2880723.5648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 87338.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644308.7465 EKtot = 488219.3300 EPtot = -2132528.0765 BOND = 20457.5754 ANGLE = 54175.1508 DIHED = 76255.9970 1-4 NB = 25196.8486 1-4 EEL = 341414.4259 VDWAALS = 230574.1580 EELEC = -2880602.2321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 87339.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644309.1261 EKtot = 487758.6832 EPtot = -2132067.8093 BOND = 20524.1893 ANGLE = 54168.6576 DIHED = 76239.9850 1-4 NB = 25197.0799 1-4 EEL = 341483.7549 VDWAALS = 229718.1827 EELEC = -2879399.6587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 87340.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644311.5967 EKtot = 487597.1645 EPtot = -2131908.7612 BOND = 20414.7412 ANGLE = 54352.4593 DIHED = 76177.3379 1-4 NB = 25331.4625 1-4 EEL = 341516.5905 VDWAALS = 229974.2536 EELEC = -2879675.6062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 87341.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644303.5185 EKtot = 487007.4899 EPtot = -2131311.0084 BOND = 20424.9732 ANGLE = 54373.0281 DIHED = 76143.2361 1-4 NB = 25249.2454 1-4 EEL = 341761.0097 VDWAALS = 230185.1976 EELEC = -2879447.6986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 87342.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644312.5062 EKtot = 487517.7130 EPtot = -2131830.2192 BOND = 20337.1961 ANGLE = 54121.2475 DIHED = 76344.3599 1-4 NB = 25264.2481 1-4 EEL = 341413.4362 VDWAALS = 229607.2624 EELEC = -2878917.9695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 87343.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644307.7046 EKtot = 488025.2307 EPtot = -2132332.9353 BOND = 20498.6293 ANGLE = 54127.7723 DIHED = 76186.8181 1-4 NB = 25331.5938 1-4 EEL = 341333.6860 VDWAALS = 230511.3174 EELEC = -2880322.7523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 87344.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644310.3100 EKtot = 487972.7985 EPtot = -2132283.1084 BOND = 20539.6197 ANGLE = 54270.4884 DIHED = 76449.5093 1-4 NB = 25120.3611 1-4 EEL = 341018.4849 VDWAALS = 230855.5322 EELEC = -2880537.1040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 87345.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644307.8612 EKtot = 487862.4990 EPtot = -2132170.3602 BOND = 20253.6860 ANGLE = 54123.1618 DIHED = 76316.2737 1-4 NB = 25281.2854 1-4 EEL = 341329.5749 VDWAALS = 229906.2054 EELEC = -2879380.5474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 87346.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644305.7447 EKtot = 487862.6635 EPtot = -2132168.4082 BOND = 20331.9199 ANGLE = 54412.8609 DIHED = 76171.4731 1-4 NB = 25348.8792 1-4 EEL = 341454.8065 VDWAALS = 231288.0777 EELEC = -2881176.4255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 87347.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644306.3634 EKtot = 487803.0758 EPtot = -2132109.4391 BOND = 20391.4140 ANGLE = 54190.9328 DIHED = 76071.7489 1-4 NB = 25128.3108 1-4 EEL = 341350.3941 VDWAALS = 230821.9838 EELEC = -2880064.2236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 87348.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644302.3028 EKtot = 488115.7039 EPtot = -2132418.0067 BOND = 20606.4816 ANGLE = 54674.8483 DIHED = 76147.1598 1-4 NB = 25256.8326 1-4 EEL = 341186.7753 VDWAALS = 230651.7533 EELEC = -2880941.8577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 87349.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644305.8797 EKtot = 487744.3432 EPtot = -2132050.2230 BOND = 20395.7750 ANGLE = 54257.3026 DIHED = 76248.3800 1-4 NB = 25347.6547 1-4 EEL = 341421.2517 VDWAALS = 231498.5442 EELEC = -2881219.1312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 87350.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644307.7530 EKtot = 488013.6392 EPtot = -2132321.3922 BOND = 20429.8634 ANGLE = 54572.3325 DIHED = 76243.2245 1-4 NB = 25298.4562 1-4 EEL = 341236.1682 VDWAALS = 230792.2040 EELEC = -2880893.6411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 87351.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644304.9163 EKtot = 487753.8150 EPtot = -2132058.7313 BOND = 20618.7345 ANGLE = 54178.6813 DIHED = 76425.2984 1-4 NB = 25193.4384 1-4 EEL = 341438.6276 VDWAALS = 230426.6522 EELEC = -2880340.1637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 87352.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644304.4365 EKtot = 487478.1870 EPtot = -2131782.6235 BOND = 20546.4034 ANGLE = 54559.6658 DIHED = 76226.4653 1-4 NB = 25259.5468 1-4 EEL = 341382.1878 VDWAALS = 230158.6778 EELEC = -2879915.5703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 87353.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644308.0993 EKtot = 487939.0257 EPtot = -2132247.1250 BOND = 20427.6207 ANGLE = 54348.0016 DIHED = 76182.6933 1-4 NB = 25245.5019 1-4 EEL = 341239.5423 VDWAALS = 231611.6477 EELEC = -2881302.1324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 87354.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644304.9978 EKtot = 488515.3787 EPtot = -2132820.3765 BOND = 20535.3923 ANGLE = 54452.8623 DIHED = 76249.6663 1-4 NB = 25161.4878 1-4 EEL = 341275.8995 VDWAALS = 231327.9853 EELEC = -2881823.6700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 87355.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644306.7061 EKtot = 488096.2119 EPtot = -2132402.9180 BOND = 20593.6434 ANGLE = 54146.4391 DIHED = 76285.0853 1-4 NB = 25276.9913 1-4 EEL = 341137.0859 VDWAALS = 230807.9013 EELEC = -2880650.0644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 87356.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644300.8750 EKtot = 488023.2377 EPtot = -2132324.1127 BOND = 20729.2884 ANGLE = 54372.8392 DIHED = 76234.3853 1-4 NB = 25250.0288 1-4 EEL = 341362.8558 VDWAALS = 230276.7952 EELEC = -2880550.3055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 87357.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644303.7063 EKtot = 487972.1501 EPtot = -2132275.8564 BOND = 20689.7358 ANGLE = 54204.8487 DIHED = 76101.1057 1-4 NB = 25237.6716 1-4 EEL = 341245.8793 VDWAALS = 231344.9778 EELEC = -2881100.0753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 87358.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644302.8647 EKtot = 487428.1529 EPtot = -2131731.0177 BOND = 20628.3073 ANGLE = 54528.1889 DIHED = 76289.3393 1-4 NB = 25117.0350 1-4 EEL = 341178.9863 VDWAALS = 232460.9289 EELEC = -2881933.8034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 87359.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644303.1814 EKtot = 487811.0964 EPtot = -2132114.2779 BOND = 20673.6099 ANGLE = 54429.2281 DIHED = 76167.1146 1-4 NB = 25201.3341 1-4 EEL = 341326.3719 VDWAALS = 231019.5137 EELEC = -2880931.4502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 87360.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644303.4471 EKtot = 487835.0171 EPtot = -2132138.4641 BOND = 20480.7365 ANGLE = 54670.5872 DIHED = 76250.3642 1-4 NB = 25142.7376 1-4 EEL = 341025.8885 VDWAALS = 231386.9552 EELEC = -2881095.7334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 87361.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644301.5444 EKtot = 487019.4204 EPtot = -2131320.9649 BOND = 20675.2100 ANGLE = 54612.0844 DIHED = 76212.9744 1-4 NB = 25139.0026 1-4 EEL = 340970.6894 VDWAALS = 230001.8472 EELEC = -2878932.7729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 87362.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644305.5915 EKtot = 488242.7748 EPtot = -2132548.3663 BOND = 20519.3542 ANGLE = 54757.1847 DIHED = 76321.5957 1-4 NB = 25326.3393 1-4 EEL = 341353.7910 VDWAALS = 231640.4605 EELEC = -2882467.0918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 87363.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644311.6426 EKtot = 488087.6091 EPtot = -2132399.2517 BOND = 20450.6118 ANGLE = 54457.4404 DIHED = 76258.3619 1-4 NB = 25329.6502 1-4 EEL = 341487.8561 VDWAALS = 230459.9291 EELEC = -2880843.1013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 87364.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644311.0894 EKtot = 487964.9957 EPtot = -2132276.0852 BOND = 20474.0164 ANGLE = 54599.2081 DIHED = 76321.2743 1-4 NB = 25229.2963 1-4 EEL = 341360.2211 VDWAALS = 230810.0062 EELEC = -2881070.1075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 87365.000 TEMP(K) = 319.58 PRESS = 0.0 Etot = -1644310.0355 EKtot = 488873.2614 EPtot = -2133183.2968 BOND = 20403.9153 ANGLE = 54496.9452 DIHED = 76536.8090 1-4 NB = 25282.0618 1-4 EEL = 341261.0774 VDWAALS = 230887.6715 EELEC = -2882051.7769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 87366.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644309.4719 EKtot = 487984.6821 EPtot = -2132294.1540 BOND = 20453.6455 ANGLE = 54507.1793 DIHED = 76225.8812 1-4 NB = 25234.6380 1-4 EEL = 341157.5775 VDWAALS = 229051.3116 EELEC = -2878924.3871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 87367.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644305.0418 EKtot = 487139.5349 EPtot = -2131444.5768 BOND = 20510.5086 ANGLE = 54789.6073 DIHED = 76318.3157 1-4 NB = 25195.8693 1-4 EEL = 341149.5934 VDWAALS = 230593.7422 EELEC = -2880002.2133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 87368.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644307.9853 EKtot = 487353.1354 EPtot = -2131661.1207 BOND = 20742.6504 ANGLE = 54542.6980 DIHED = 76199.0551 1-4 NB = 25143.5001 1-4 EEL = 340994.1312 VDWAALS = 229719.0371 EELEC = -2879002.1925 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) = 87369.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644306.6291 EKtot = 487336.2010 EPtot = -2131642.8300 BOND = 20685.3392 ANGLE = 54589.3767 DIHED = 76318.4992 1-4 NB = 25210.3085 1-4 EEL = 341231.8534 VDWAALS = 230545.1331 EELEC = -2880223.3400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 87370.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644306.1852 EKtot = 487734.8047 EPtot = -2132040.9900 BOND = 20694.1443 ANGLE = 54479.1596 DIHED = 76321.0364 1-4 NB = 25280.0488 1-4 EEL = 341388.5633 VDWAALS = 230968.6217 EELEC = -2881172.5643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 87371.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644312.4102 EKtot = 487691.3317 EPtot = -2132003.7419 BOND = 20362.1883 ANGLE = 54679.7389 DIHED = 76192.9115 1-4 NB = 25375.6985 1-4 EEL = 341530.1873 VDWAALS = 230045.6155 EELEC = -2880190.0819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 87372.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644309.7671 EKtot = 487627.8781 EPtot = -2131937.6452 BOND = 20471.0111 ANGLE = 54611.5347 DIHED = 76391.4502 1-4 NB = 25229.6283 1-4 EEL = 341106.4755 VDWAALS = 229205.3419 EELEC = -2878953.0868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 87373.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644311.2476 EKtot = 487844.9053 EPtot = -2132156.1529 BOND = 20300.8730 ANGLE = 54337.4718 DIHED = 76121.2474 1-4 NB = 25363.1119 1-4 EEL = 341590.2126 VDWAALS = 231121.4873 EELEC = -2880990.5568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 87374.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644314.7318 EKtot = 487929.6004 EPtot = -2132244.3322 BOND = 20461.0297 ANGLE = 54504.9979 DIHED = 76279.4321 1-4 NB = 25211.8108 1-4 EEL = 341252.6077 VDWAALS = 231856.4169 EELEC = -2881810.6274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 87375.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644300.7111 EKtot = 487434.9043 EPtot = -2131735.6153 BOND = 20614.0393 ANGLE = 54309.7062 DIHED = 76099.8431 1-4 NB = 25192.8570 1-4 EEL = 340981.1460 VDWAALS = 231153.8876 EELEC = -2880087.0944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 87376.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644303.2751 EKtot = 488364.7107 EPtot = -2132667.9858 BOND = 20597.7018 ANGLE = 54383.8779 DIHED = 76167.2016 1-4 NB = 25285.4291 1-4 EEL = 341207.7410 VDWAALS = 230803.2616 EELEC = -2881113.1986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 87377.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644305.2522 EKtot = 487615.1450 EPtot = -2131920.3972 BOND = 20563.5231 ANGLE = 54445.0105 DIHED = 76323.3927 1-4 NB = 25159.3219 1-4 EEL = 341396.2410 VDWAALS = 230181.3707 EELEC = -2879989.2571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 87378.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644302.6699 EKtot = 487785.5800 EPtot = -2132088.2499 BOND = 20562.3067 ANGLE = 54641.9524 DIHED = 76164.8321 1-4 NB = 25137.6492 1-4 EEL = 341226.0157 VDWAALS = 231255.7145 EELEC = -2881076.7204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 87379.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644301.3679 EKtot = 488073.8876 EPtot = -2132375.2555 BOND = 20407.1442 ANGLE = 54498.4114 DIHED = 76138.4992 1-4 NB = 25195.9669 1-4 EEL = 341515.1120 VDWAALS = 230814.3149 EELEC = -2880944.7042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 87380.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644309.9216 EKtot = 487966.1018 EPtot = -2132276.0234 BOND = 20719.8590 ANGLE = 54308.8851 DIHED = 76337.9785 1-4 NB = 25144.5336 1-4 EEL = 341136.4178 VDWAALS = 231127.4619 EELEC = -2881051.1592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 87381.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644310.0414 EKtot = 487791.3052 EPtot = -2132101.3466 BOND = 20416.7234 ANGLE = 54418.2884 DIHED = 76262.3231 1-4 NB = 25230.9303 1-4 EEL = 341398.6766 VDWAALS = 229562.6581 EELEC = -2879390.9464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 87382.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644306.1345 EKtot = 488396.0286 EPtot = -2132702.1631 BOND = 20437.0837 ANGLE = 54463.8563 DIHED = 76125.1523 1-4 NB = 25251.5776 1-4 EEL = 341184.5182 VDWAALS = 232436.1282 EELEC = -2882600.4794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 87383.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644303.5505 EKtot = 487975.0066 EPtot = -2132278.5571 BOND = 20486.0197 ANGLE = 54571.9541 DIHED = 76277.6548 1-4 NB = 25192.9316 1-4 EEL = 341136.9251 VDWAALS = 230574.4961 EELEC = -2880518.5385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 87384.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644311.7720 EKtot = 488441.3512 EPtot = -2132753.1232 BOND = 20470.4608 ANGLE = 54322.7650 DIHED = 76204.3116 1-4 NB = 25280.5994 1-4 EEL = 341268.4463 VDWAALS = 231731.5380 EELEC = -2882031.2442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 87385.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644307.0909 EKtot = 487235.9240 EPtot = -2131543.0148 BOND = 20552.4390 ANGLE = 54015.3906 DIHED = 76215.2425 1-4 NB = 25300.8336 1-4 EEL = 341319.2942 VDWAALS = 230229.7733 EELEC = -2879175.9880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 87386.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644303.5800 EKtot = 487443.5997 EPtot = -2131747.1797 BOND = 20432.0410 ANGLE = 54488.8564 DIHED = 76113.4885 1-4 NB = 25298.7041 1-4 EEL = 341254.2383 VDWAALS = 230168.5350 EELEC = -2879503.0430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 87387.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644302.2345 EKtot = 487513.2914 EPtot = -2131815.5259 BOND = 20365.7764 ANGLE = 54422.8130 DIHED = 76320.9668 1-4 NB = 25234.4623 1-4 EEL = 341559.1940 VDWAALS = 230639.4823 EELEC = -2880358.2207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 87388.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644303.2720 EKtot = 488571.8364 EPtot = -2132875.1084 BOND = 20722.0231 ANGLE = 54029.9452 DIHED = 76325.8313 1-4 NB = 25277.2153 1-4 EEL = 341401.5014 VDWAALS = 231734.9097 EELEC = -2882366.5344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 87389.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644302.0661 EKtot = 487417.3429 EPtot = -2131719.4090 BOND = 20491.9819 ANGLE = 54401.4157 DIHED = 76245.5692 1-4 NB = 25319.1503 1-4 EEL = 341200.0144 VDWAALS = 230563.6812 EELEC = -2879941.2217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 87390.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644304.5496 EKtot = 487460.5456 EPtot = -2131765.0953 BOND = 20513.0891 ANGLE = 54403.7377 DIHED = 76192.2336 1-4 NB = 25370.8262 1-4 EEL = 341480.8315 VDWAALS = 231218.7210 EELEC = -2880944.5343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 87391.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644311.4229 EKtot = 488076.2396 EPtot = -2132387.6625 BOND = 20397.4346 ANGLE = 53968.1492 DIHED = 76384.1477 1-4 NB = 25292.9214 1-4 EEL = 341747.1745 VDWAALS = 230522.1828 EELEC = -2880699.6728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 87392.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644305.0394 EKtot = 487654.5091 EPtot = -2131959.5485 BOND = 20426.2808 ANGLE = 54520.1143 DIHED = 76295.2041 1-4 NB = 25142.2043 1-4 EEL = 341487.7155 VDWAALS = 230169.4915 EELEC = -2880000.5590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 87393.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644304.7902 EKtot = 487755.0005 EPtot = -2132059.7907 BOND = 20703.4356 ANGLE = 54501.6546 DIHED = 76283.1922 1-4 NB = 25125.3047 1-4 EEL = 341045.3706 VDWAALS = 229224.2131 EELEC = -2878942.9615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 87394.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644307.9686 EKtot = 488058.9081 EPtot = -2132366.8767 BOND = 20560.8534 ANGLE = 54250.4996 DIHED = 76137.5844 1-4 NB = 25292.3117 1-4 EEL = 341462.9250 VDWAALS = 230752.9358 EELEC = -2880823.9865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 87395.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644307.8417 EKtot = 487752.9602 EPtot = -2132060.8019 BOND = 20560.9971 ANGLE = 54574.0175 DIHED = 76227.9064 1-4 NB = 25140.3004 1-4 EEL = 341134.3880 VDWAALS = 229843.8857 EELEC = -2879542.2969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 87396.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644307.8415 EKtot = 487571.0068 EPtot = -2131878.8483 BOND = 20435.9151 ANGLE = 54472.9484 DIHED = 76258.5855 1-4 NB = 25170.7960 1-4 EEL = 341373.7415 VDWAALS = 230104.0170 EELEC = -2879694.8518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 87397.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644308.7307 EKtot = 487138.9274 EPtot = -2131447.6581 BOND = 20543.2927 ANGLE = 54271.0155 DIHED = 76186.8069 1-4 NB = 25239.1686 1-4 EEL = 341335.2445 VDWAALS = 230019.9049 EELEC = -2879043.0912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 87398.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644312.3553 EKtot = 488036.9768 EPtot = -2132349.3321 BOND = 20387.4480 ANGLE = 54641.0360 DIHED = 76179.9351 1-4 NB = 25227.0653 1-4 EEL = 341467.8651 VDWAALS = 231160.7106 EELEC = -2881413.3922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 87399.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644305.1603 EKtot = 487552.7293 EPtot = -2131857.8896 BOND = 20478.0146 ANGLE = 54532.9957 DIHED = 76172.9117 1-4 NB = 25250.2953 1-4 EEL = 341491.7977 VDWAALS = 232846.8028 EELEC = -2882630.7074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 87400.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644310.5016 EKtot = 488246.0615 EPtot = -2132556.5630 BOND = 20448.5028 ANGLE = 54342.3482 DIHED = 76234.1343 1-4 NB = 25177.0911 1-4 EEL = 341514.4910 VDWAALS = 231580.9027 EELEC = -2881854.0330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5069E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 87400.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644309.4310 EKtot = 487826.8807 EPtot = -2132136.3117 BOND = 20468.9310 ANGLE = 54325.7898 DIHED = 76221.2795 1-4 NB = 25266.9949 1-4 EEL = 341289.8082 VDWAALS = 230655.9613 EELEC = -2880365.0764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 87400.000 TEMP(K) = 0.28 PRESS = 0.0 Etot = 3.6886 EKtot = 435.6965 EPtot = 436.5198 BOND = 118.2287 ANGLE = 190.4738 DIHED = 93.4292 1-4 NB = 70.9231 1-4 EEL = 164.8434 VDWAALS = 750.8460 EELEC = 974.2699 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 4.2406 Ewald error estimate: 0.1881E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 10748.71 24.00 | Nonbond 31931.79 71.31 | Bond 12.10 0.03 | Angle 94.14 0.21 | Dihedral 389.15 0.87 | Shake 814.48 1.82 | RunMD 788.80 1.76 | Other 0.62 0.00 | ------------------------------ | Total 44779.79 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4155.10 9.28 | Build List 1409.63 3.15 | --------------------------------- | Total 5564.73 12.43 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16451.61 36.74 | Exclude Masked 475.42 1.06 | Other 1467.91 3.28 | --------------------------------- | Total 18394.94 41.08 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 503.73 1.12 | Grid Charges 545.92 1.22 | Scalar Sum 1981.93 4.43 | Gradient Sum 939.11 2.10 | FFT 3777.80 8.44 | --------------------------------- | Total 7748.49 17.30 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 208.68 0.47 | Image Reassign 14.00 0.03 | FFT Reassign 0.58 0.00 | ------------------------------------ | Total 223.26 0.50 | Master Setup CPU time: 5.90 seconds | Master NonSetup CPU time: 46815.58 seconds | Master Total CPU time: 46821.48 seconds 13.01 hours | Master Setup wall time: 6 seconds | Master NonSetup wall time: 46903 seconds | Master Total wall time: 46909 seconds 13.03 hours