------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 06/21/2008 at 06:41:35 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 128_1XCK_hepta_MGATP_prod44.out | INPCRD: 128_1XCK_hepta_MGATP_prod43.rst | PARM: 1XCK_hept_MGATP_sol.prmtop | RESTRT: 128_1XCK_hepta_MGATP_prod44.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 128_1XCK_hepta_MGATP_prod44.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, ioutfm = 1, nstlim = 1000000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 10000, &ewald dsum_tol = 0.000001, / | Conditional Compilation Defines Used: | DIRFRC_EFS | DIRFRC_NOVEC | MPI | SLOW_NONBLOCKING_MPI | PUBFFT | FFTLOADBAL_2PROC | BINTRAJ | Largest sphere to fit in unit cell has radius = 64.710 | New format PARM file being parsed. | Version = 1.000 Date = 05/19/08 Time = 13:14:30 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 307984 NTYPES = 20 NBONH = 280768 MBONA = 27419 NTHETH = 63805 MTHETA = 37079 NPHIH = 119161 MPHIA = 86989 NHPARM = 0 NPARM = 0 NNB = 641062 NRES = 87959 NBONA = 27419 NTHETA = 37079 NPHIA = 86989 NUMBND = 54 NUMANG = 108 NPTRA = 66 NATYP = 38 NPHB = 1 IFBOX = 2 NMXRS = 43 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 23 23 23 | Direct force subcell size = 6.8916 6.8916 6.8916 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 = 10000 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 = 1000000, 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 = 158.507 Box Y = 158.507 Box Z = 158.507 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 160 NFFT2 = 160 NFFT3 = 160 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 = 45300.000 ps Number of triangulated 3-point waters found: 84277 Sum of charges from parm topology file = ************ Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 9703586 | Integers 11355482 | Nonbonded Pairs Initial Allocation: 1504500 | Running AMBER/MPI version on 160 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 = 0.9007E-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) = 45301.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -702997.6870 EKtot = 193378.5084 EPtot = -896376.1954 BOND = 9892.5035 ANGLE = 26273.1738 DIHED = 37974.2499 1-4 NB = 12607.4617 1-4 EEL = 163141.7445 VDWAALS = 87545.8795 EELEC = -1233811.2083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 45302.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -703001.0667 EKtot = 193902.1084 EPtot = -896903.1751 BOND = 9919.9480 ANGLE = 25965.0708 DIHED = 38015.2707 1-4 NB = 12625.2427 1-4 EEL = 163093.3426 VDWAALS = 87847.2610 EELEC = -1234369.3109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 45303.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702998.5936 EKtot = 193846.9442 EPtot = -896845.5378 BOND = 9935.9451 ANGLE = 26218.7960 DIHED = 37997.9713 1-4 NB = 12575.1674 1-4 EEL = 163018.9618 VDWAALS = 88122.2114 EELEC = -1234714.5908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 45304.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -703001.2405 EKtot = 194216.6806 EPtot = -897217.9211 BOND = 9774.4854 ANGLE = 26137.0987 DIHED = 38020.6896 1-4 NB = 12635.6680 1-4 EEL = 163135.5665 VDWAALS = 87905.4806 EELEC = -1234826.9100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 45305.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702999.6097 EKtot = 193728.7658 EPtot = -896728.3755 BOND = 9788.3383 ANGLE = 26056.8018 DIHED = 38116.3540 1-4 NB = 12718.3531 1-4 EEL = 163292.6855 VDWAALS = 87681.1151 EELEC = -1234382.0232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 45306.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -702996.6642 EKtot = 194215.1705 EPtot = -897211.8347 BOND = 9819.7891 ANGLE = 26035.0990 DIHED = 38024.8713 1-4 NB = 12573.8738 1-4 EEL = 163220.0243 VDWAALS = 87796.1139 EELEC = -1234681.6062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 45307.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702995.8393 EKtot = 193561.1082 EPtot = -896556.9475 BOND = 9982.6540 ANGLE = 26385.1249 DIHED = 38056.3722 1-4 NB = 12570.3318 1-4 EEL = 163013.5416 VDWAALS = 87739.8553 EELEC = -1234304.8272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 45308.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702995.9751 EKtot = 193647.7614 EPtot = -896643.7365 BOND = 9958.9196 ANGLE = 26211.4568 DIHED = 38118.5934 1-4 NB = 12579.3088 1-4 EEL = 162971.0018 VDWAALS = 87420.2530 EELEC = -1233903.2699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 45309.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702997.2232 EKtot = 193802.3946 EPtot = -896799.6177 BOND = 10034.6158 ANGLE = 26131.5007 DIHED = 37964.3504 1-4 NB = 12590.1609 1-4 EEL = 163189.0027 VDWAALS = 88504.1361 EELEC = -1235213.3843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 45310.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702999.3047 EKtot = 193781.4234 EPtot = -896780.7281 BOND = 9933.9270 ANGLE = 26337.8752 DIHED = 38076.2491 1-4 NB = 12610.1900 1-4 EEL = 163258.8049 VDWAALS = 87182.2092 EELEC = -1234179.9835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 45311.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702996.6260 EKtot = 193830.4227 EPtot = -896827.0487 BOND = 9995.1688 ANGLE = 26239.5826 DIHED = 37989.3128 1-4 NB = 12615.3959 1-4 EEL = 163099.5867 VDWAALS = 87679.2745 EELEC = -1234445.3699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 45312.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702995.2021 EKtot = 193542.7235 EPtot = -896537.9256 BOND = 10047.3739 ANGLE = 26084.3685 DIHED = 38085.3495 1-4 NB = 12643.3474 1-4 EEL = 163183.8014 VDWAALS = 87661.1675 EELEC = -1234243.3339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 45313.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -703000.2688 EKtot = 193575.5506 EPtot = -896575.8194 BOND = 9721.8401 ANGLE = 26193.9078 DIHED = 38160.0270 1-4 NB = 12672.3875 1-4 EEL = 163052.3474 VDWAALS = 87873.5772 EELEC = -1234249.9064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 45314.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702999.0320 EKtot = 193985.1531 EPtot = -896984.1851 BOND = 10002.5319 ANGLE = 26282.3454 DIHED = 38141.5065 1-4 NB = 12526.8789 1-4 EEL = 163000.7179 VDWAALS = 88729.4082 EELEC = -1235667.5739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 45315.000 TEMP(K) = 304.16 PRESS = 0.0 Etot = -702998.4832 EKtot = 194378.6310 EPtot = -897377.1142 BOND = 9924.0609 ANGLE = 26271.7186 DIHED = 37948.3948 1-4 NB = 12615.7925 1-4 EEL = 163080.6267 VDWAALS = 87869.4932 EELEC = -1235087.2010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 45316.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702996.7612 EKtot = 193965.7009 EPtot = -896962.4621 BOND = 9917.9691 ANGLE = 26409.5502 DIHED = 37971.2146 1-4 NB = 12585.9554 1-4 EEL = 163061.6449 VDWAALS = 88343.4751 EELEC = -1235252.2713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 45317.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702999.3652 EKtot = 193651.9865 EPtot = -896651.3517 BOND = 9806.8940 ANGLE = 26331.0324 DIHED = 38037.8022 1-4 NB = 12674.0970 1-4 EEL = 163027.9238 VDWAALS = 88430.9819 EELEC = -1234960.0830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 45318.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702996.1946 EKtot = 193910.7686 EPtot = -896906.9632 BOND = 10013.6371 ANGLE = 25962.1838 DIHED = 38054.8590 1-4 NB = 12639.3002 1-4 EEL = 163290.8320 VDWAALS = 87457.8966 EELEC = -1234325.6719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 45319.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -702994.9990 EKtot = 194102.2250 EPtot = -897097.2240 BOND = 9822.9147 ANGLE = 26183.6098 DIHED = 38004.8755 1-4 NB = 12604.6019 1-4 EEL = 163247.1123 VDWAALS = 87814.5821 EELEC = -1234774.9203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 45320.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -702994.7683 EKtot = 193979.4692 EPtot = -896974.2375 BOND = 9908.4772 ANGLE = 26186.8265 DIHED = 37926.8084 1-4 NB = 12620.7461 1-4 EEL = 163195.2639 VDWAALS = 88561.3893 EELEC = -1235373.7489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 45321.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702997.7919 EKtot = 193873.7966 EPtot = -896871.5885 BOND = 9844.4881 ANGLE = 26373.4563 DIHED = 38037.3238 1-4 NB = 12647.8626 1-4 EEL = 163114.5476 VDWAALS = 87371.8038 EELEC = -1234261.0707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 45322.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702997.5757 EKtot = 193615.1308 EPtot = -896612.7065 BOND = 9823.5834 ANGLE = 26184.0079 DIHED = 38019.8733 1-4 NB = 12688.4244 1-4 EEL = 163160.0013 VDWAALS = 88174.9684 EELEC = -1234663.5652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 45323.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -703002.2552 EKtot = 193582.3619 EPtot = -896584.6171 BOND = 9885.8821 ANGLE = 26095.0864 DIHED = 38021.6989 1-4 NB = 12721.7621 1-4 EEL = 163263.8370 VDWAALS = 87883.8782 EELEC = -1234456.7617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 45324.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702998.2084 EKtot = 193534.4000 EPtot = -896532.6084 BOND = 9940.4476 ANGLE = 26410.9433 DIHED = 38065.3976 1-4 NB = 12711.4125 1-4 EEL = 163144.4374 VDWAALS = 88279.5104 EELEC = -1235084.7573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 45325.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702996.1824 EKtot = 193892.7792 EPtot = -896888.9616 BOND = 9901.2467 ANGLE = 26268.4151 DIHED = 37899.8349 1-4 NB = 12715.4748 1-4 EEL = 162954.8870 VDWAALS = 88042.4748 EELEC = -1234671.2949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 45326.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702995.2620 EKtot = 193691.3333 EPtot = -896686.5952 BOND = 9940.9700 ANGLE = 26219.8052 DIHED = 38099.1822 1-4 NB = 12622.2336 1-4 EEL = 163142.4170 VDWAALS = 87416.5145 EELEC = -1234127.7177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 45327.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702994.7536 EKtot = 193634.1508 EPtot = -896628.9044 BOND = 9805.0819 ANGLE = 26280.9087 DIHED = 37944.4030 1-4 NB = 12634.4426 1-4 EEL = 163134.9693 VDWAALS = 87436.8337 EELEC = -1233865.5437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 45328.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -703000.8189 EKtot = 193538.0918 EPtot = -896538.9106 BOND = 9872.2416 ANGLE = 26224.9634 DIHED = 37850.8656 1-4 NB = 12602.4970 1-4 EEL = 163067.3812 VDWAALS = 87636.8531 EELEC = -1233793.7125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 45329.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702994.9276 EKtot = 193716.7600 EPtot = -896711.6876 BOND = 9957.5615 ANGLE = 26151.9707 DIHED = 38036.5762 1-4 NB = 12623.6527 1-4 EEL = 163207.4193 VDWAALS = 87913.4171 EELEC = -1234602.2850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 45330.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702999.4228 EKtot = 193952.2330 EPtot = -896951.6558 BOND = 9911.2688 ANGLE = 26341.3203 DIHED = 37961.0739 1-4 NB = 12616.5991 1-4 EEL = 163025.8221 VDWAALS = 88223.1875 EELEC = -1235030.9275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 45331.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702996.8710 EKtot = 193699.5642 EPtot = -896696.4352 BOND = 9970.2204 ANGLE = 26243.3365 DIHED = 37958.0703 1-4 NB = 12635.0060 1-4 EEL = 163133.7464 VDWAALS = 87556.7536 EELEC = -1234193.5683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 45332.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -702991.6193 EKtot = 193483.5980 EPtot = -896475.2172 BOND = 9980.1202 ANGLE = 26224.6374 DIHED = 38134.1055 1-4 NB = 12646.6780 1-4 EEL = 163118.0463 VDWAALS = 88312.3764 EELEC = -1234891.1810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 45333.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702994.7008 EKtot = 193818.2045 EPtot = -896812.9052 BOND = 9903.3394 ANGLE = 26283.6865 DIHED = 37874.3497 1-4 NB = 12603.3498 1-4 EEL = 163135.9592 VDWAALS = 88325.1578 EELEC = -1234938.7476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 45334.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -702999.0379 EKtot = 193376.1092 EPtot = -896375.1471 BOND = 9873.6102 ANGLE = 26248.5893 DIHED = 37979.5183 1-4 NB = 12673.1701 1-4 EEL = 163183.0820 VDWAALS = 88188.0205 EELEC = -1234521.1376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 45335.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702994.7784 EKtot = 193492.9552 EPtot = -896487.7336 BOND = 9955.8406 ANGLE = 26349.8559 DIHED = 37974.6918 1-4 NB = 12571.4122 1-4 EEL = 163187.1896 VDWAALS = 88152.9610 EELEC = -1234679.6847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 45336.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702996.6946 EKtot = 193782.1565 EPtot = -896778.8511 BOND = 9934.3100 ANGLE = 26176.8207 DIHED = 38025.5114 1-4 NB = 12659.5715 1-4 EEL = 163178.7050 VDWAALS = 87729.4372 EELEC = -1234483.2069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 45337.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -703000.8333 EKtot = 193911.1993 EPtot = -896912.0326 BOND = 9844.4982 ANGLE = 26130.0839 DIHED = 37987.3651 1-4 NB = 12622.6144 1-4 EEL = 163269.9250 VDWAALS = 87854.2003 EELEC = -1234620.7195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 45338.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -702992.8601 EKtot = 193230.3638 EPtot = -896223.2239 BOND = 9992.6566 ANGLE = 26264.9307 DIHED = 37994.2997 1-4 NB = 12611.7309 1-4 EEL = 163093.4470 VDWAALS = 88157.8781 EELEC = -1234338.1670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 45339.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702998.8884 EKtot = 193647.5387 EPtot = -896646.4271 BOND = 9808.9464 ANGLE = 26347.0867 DIHED = 38014.6262 1-4 NB = 12709.5824 1-4 EEL = 163236.2197 VDWAALS = 87362.0733 EELEC = -1234124.9618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 45340.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702999.5511 EKtot = 193874.9372 EPtot = -896874.4883 BOND = 10039.2556 ANGLE = 26196.7223 DIHED = 37934.8826 1-4 NB = 12582.1697 1-4 EEL = 163011.8810 VDWAALS = 88766.5386 EELEC = -1235405.9381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 45341.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -703000.4224 EKtot = 193650.8270 EPtot = -896651.2494 BOND = 9748.2171 ANGLE = 26225.6630 DIHED = 37987.8300 1-4 NB = 12721.2922 1-4 EEL = 163112.2580 VDWAALS = 88365.9077 EELEC = -1234812.4174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 45342.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -702999.1041 EKtot = 193432.8249 EPtot = -896431.9290 BOND = 9844.0295 ANGLE = 26326.3666 DIHED = 37928.5925 1-4 NB = 12686.7511 1-4 EEL = 163155.5183 VDWAALS = 87830.7271 EELEC = -1234203.9141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 45343.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702997.6114 EKtot = 193935.5163 EPtot = -896933.1277 BOND = 9862.9766 ANGLE = 26265.8647 DIHED = 38034.1502 1-4 NB = 12669.5281 1-4 EEL = 163168.9947 VDWAALS = 88764.5400 EELEC = -1235699.1820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 45344.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702995.4023 EKtot = 193651.1624 EPtot = -896646.5647 BOND = 10008.4871 ANGLE = 26362.5131 DIHED = 38022.5606 1-4 NB = 12579.4625 1-4 EEL = 163122.4043 VDWAALS = 87103.6831 EELEC = -1233845.6753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 45345.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702994.2668 EKtot = 193813.2628 EPtot = -896807.5296 BOND = 9987.2575 ANGLE = 26353.5461 DIHED = 37932.4991 1-4 NB = 12584.0687 1-4 EEL = 163131.1214 VDWAALS = 87519.0723 EELEC = -1234315.0948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 45346.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702997.6661 EKtot = 193508.0422 EPtot = -896505.7082 BOND = 9858.7677 ANGLE = 26376.4595 DIHED = 38023.7677 1-4 NB = 12674.0353 1-4 EEL = 163061.6729 VDWAALS = 87715.3308 EELEC = -1234215.7421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 45347.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -703001.6307 EKtot = 193799.1648 EPtot = -896800.7955 BOND = 9951.1528 ANGLE = 26030.3800 DIHED = 38038.1332 1-4 NB = 12647.1220 1-4 EEL = 162981.0834 VDWAALS = 87580.4607 EELEC = -1234029.1276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 45348.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702998.0659 EKtot = 193663.4413 EPtot = -896661.5071 BOND = 9886.5309 ANGLE = 26215.4749 DIHED = 37932.7241 1-4 NB = 12632.6898 1-4 EEL = 163130.5210 VDWAALS = 87531.3430 EELEC = -1233990.7907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 45349.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702996.3840 EKtot = 193860.0246 EPtot = -896856.4086 BOND = 9982.9228 ANGLE = 26230.4713 DIHED = 38074.4950 1-4 NB = 12629.4850 1-4 EEL = 163162.1867 VDWAALS = 87524.4931 EELEC = -1234460.4627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 45350.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702994.6308 EKtot = 193804.4368 EPtot = -896799.0676 BOND = 9832.8984 ANGLE = 26364.4259 DIHED = 38079.1279 1-4 NB = 12606.6067 1-4 EEL = 163100.1414 VDWAALS = 88442.1093 EELEC = -1235224.3772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 45351.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702999.0584 EKtot = 193864.1452 EPtot = -896863.2036 BOND = 9799.1602 ANGLE = 26273.5601 DIHED = 38000.7325 1-4 NB = 12655.9762 1-4 EEL = 163365.9707 VDWAALS = 87741.8822 EELEC = -1234700.4856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 45352.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702997.6830 EKtot = 193558.5276 EPtot = -896556.2106 BOND = 9820.6272 ANGLE = 26285.8162 DIHED = 38044.4557 1-4 NB = 12675.4586 1-4 EEL = 162911.7482 VDWAALS = 88253.6540 EELEC = -1234547.9704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 45353.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702997.7250 EKtot = 193792.4897 EPtot = -896790.2147 BOND = 9873.1367 ANGLE = 26243.6064 DIHED = 38080.9011 1-4 NB = 12603.9922 1-4 EEL = 163112.9054 VDWAALS = 87922.6305 EELEC = -1234627.3870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 45354.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -702994.7771 EKtot = 194033.0754 EPtot = -897027.8526 BOND = 9807.4475 ANGLE = 26358.1942 DIHED = 38103.9389 1-4 NB = 12631.0451 1-4 EEL = 163068.5880 VDWAALS = 88506.4892 EELEC = -1235503.5555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 45355.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702996.0900 EKtot = 193755.4843 EPtot = -896751.5742 BOND = 9863.4811 ANGLE = 26227.5109 DIHED = 37911.6263 1-4 NB = 12679.3480 1-4 EEL = 163141.6115 VDWAALS = 87686.5947 EELEC = -1234261.7467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 45356.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702998.8392 EKtot = 193699.0868 EPtot = -896697.9260 BOND = 9747.9821 ANGLE = 26170.4037 DIHED = 38135.7790 1-4 NB = 12611.9806 1-4 EEL = 163073.6977 VDWAALS = 87348.2993 EELEC = -1233786.0684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 45357.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702994.8875 EKtot = 193546.1611 EPtot = -896541.0486 BOND = 9836.1063 ANGLE = 26227.5354 DIHED = 38106.8831 1-4 NB = 12637.5076 1-4 EEL = 163221.5730 VDWAALS = 87858.0606 EELEC = -1234428.7146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 45358.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702993.0067 EKtot = 193507.9355 EPtot = -896500.9422 BOND = 9829.9205 ANGLE = 26160.3638 DIHED = 38003.7485 1-4 NB = 12655.1064 1-4 EEL = 163065.2161 VDWAALS = 88481.6968 EELEC = -1234696.9943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 45359.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702996.0568 EKtot = 193715.1742 EPtot = -896711.2310 BOND = 9798.0602 ANGLE = 26172.9243 DIHED = 38144.0570 1-4 NB = 12609.1377 1-4 EEL = 163218.9652 VDWAALS = 87799.5555 EELEC = -1234453.9308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 45360.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702997.3455 EKtot = 193903.5412 EPtot = -896900.8867 BOND = 9772.1370 ANGLE = 26306.6026 DIHED = 37878.6815 1-4 NB = 12645.6124 1-4 EEL = 163202.4587 VDWAALS = 88454.9353 EELEC = -1235161.3143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 45361.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702999.0547 EKtot = 193688.1142 EPtot = -896687.1689 BOND = 9881.9591 ANGLE = 26231.3511 DIHED = 37925.2066 1-4 NB = 12661.0420 1-4 EEL = 163104.9237 VDWAALS = 88209.2282 EELEC = -1234700.8795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 45362.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -702997.2227 EKtot = 193183.9354 EPtot = -896181.1581 BOND = 9890.2004 ANGLE = 26232.0575 DIHED = 37982.5860 1-4 NB = 12629.2811 1-4 EEL = 163194.6448 VDWAALS = 87654.8749 EELEC = -1233764.8028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 45363.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702997.0167 EKtot = 193770.6381 EPtot = -896767.6548 BOND = 9961.4613 ANGLE = 26297.8223 DIHED = 37975.6902 1-4 NB = 12642.8454 1-4 EEL = 162994.0495 VDWAALS = 88308.8139 EELEC = -1234948.3376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 45364.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702998.3089 EKtot = 193712.8773 EPtot = -896711.1862 BOND = 9790.0036 ANGLE = 26105.9472 DIHED = 38066.1221 1-4 NB = 12667.7566 1-4 EEL = 163104.0043 VDWAALS = 87607.3973 EELEC = -1234052.4173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 45365.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702998.0873 EKtot = 193497.1321 EPtot = -896495.2194 BOND = 9962.2112 ANGLE = 26170.6668 DIHED = 37933.4122 1-4 NB = 12612.4043 1-4 EEL = 163075.8031 VDWAALS = 87330.1187 EELEC = -1233579.8358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 45366.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703000.3434 EKtot = 193822.1690 EPtot = -896822.5124 BOND = 9901.5232 ANGLE = 26128.6295 DIHED = 37988.7721 1-4 NB = 12617.1430 1-4 EEL = 163125.6551 VDWAALS = 86829.9223 EELEC = -1233414.1576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 45367.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -702999.8409 EKtot = 194032.6787 EPtot = -897032.5197 BOND = 9888.4774 ANGLE = 26180.4592 DIHED = 38020.5042 1-4 NB = 12691.3830 1-4 EEL = 162907.2435 VDWAALS = 87921.0757 EELEC = -1234641.6627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 45368.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -703002.3118 EKtot = 194126.2008 EPtot = -897128.5126 BOND = 9803.8396 ANGLE = 26297.7923 DIHED = 37945.9352 1-4 NB = 12617.4234 1-4 EEL = 163201.1872 VDWAALS = 88590.8535 EELEC = -1235585.5438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 45369.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702997.4006 EKtot = 193551.0312 EPtot = -896548.4318 BOND = 9767.0361 ANGLE = 26249.9444 DIHED = 37929.8268 1-4 NB = 12667.8225 1-4 EEL = 163327.1493 VDWAALS = 88230.6408 EELEC = -1234720.8518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 45370.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -703000.3355 EKtot = 193762.1024 EPtot = -896762.4379 BOND = 9818.5727 ANGLE = 26296.2075 DIHED = 38012.6510 1-4 NB = 12638.0986 1-4 EEL = 163070.5695 VDWAALS = 87418.3346 EELEC = -1234016.8718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 45371.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -703000.1470 EKtot = 193767.9904 EPtot = -896768.1374 BOND = 9767.4462 ANGLE = 26150.3750 DIHED = 38037.4304 1-4 NB = 12664.8138 1-4 EEL = 163355.6628 VDWAALS = 87027.3561 EELEC = -1233771.2217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 45372.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -702997.5837 EKtot = 193235.7545 EPtot = -896233.3382 BOND = 9877.3584 ANGLE = 26238.3243 DIHED = 38021.7742 1-4 NB = 12680.0179 1-4 EEL = 163077.7524 VDWAALS = 87892.8846 EELEC = -1234021.4501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 45373.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702996.9541 EKtot = 193936.6251 EPtot = -896933.5792 BOND = 9966.8059 ANGLE = 26272.3265 DIHED = 37864.3477 1-4 NB = 12469.7522 1-4 EEL = 162918.4115 VDWAALS = 88158.3337 EELEC = -1234583.5567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 45374.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702997.2170 EKtot = 193760.9648 EPtot = -896758.1817 BOND = 9643.5120 ANGLE = 26508.3442 DIHED = 38028.2591 1-4 NB = 12617.6446 1-4 EEL = 163011.7938 VDWAALS = 87644.0904 EELEC = -1234211.8258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 45375.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -702999.2044 EKtot = 193182.2587 EPtot = -896181.4631 BOND = 9807.2913 ANGLE = 26093.5722 DIHED = 38104.1785 1-4 NB = 12645.7245 1-4 EEL = 163215.1664 VDWAALS = 88150.3074 EELEC = -1234197.7034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 45376.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -703000.1257 EKtot = 193747.7900 EPtot = -896747.9157 BOND = 9899.5112 ANGLE = 26384.9208 DIHED = 38045.1718 1-4 NB = 12628.4442 1-4 EEL = 163194.8214 VDWAALS = 88092.8140 EELEC = -1234993.5991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 45377.000 TEMP(K) = 303.87 PRESS = 0.0 Etot = -703001.4029 EKtot = 194194.4119 EPtot = -897195.8148 BOND = 9897.6392 ANGLE = 26108.1438 DIHED = 37878.2876 1-4 NB = 12617.6071 1-4 EEL = 163180.5545 VDWAALS = 86722.7900 EELEC = -1233600.8370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 45378.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -703001.5171 EKtot = 193988.4575 EPtot = -896989.9746 BOND = 9820.0681 ANGLE = 26065.1373 DIHED = 38020.6631 1-4 NB = 12573.5783 1-4 EEL = 163023.1648 VDWAALS = 88076.1902 EELEC = -1234568.7765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 45379.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702999.0819 EKtot = 193653.5120 EPtot = -896652.5939 BOND = 9789.3188 ANGLE = 26267.1095 DIHED = 37993.0961 1-4 NB = 12656.7820 1-4 EEL = 163166.5820 VDWAALS = 87910.4480 EELEC = -1234435.9303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 45380.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702996.7158 EKtot = 193939.4356 EPtot = -896936.1514 BOND = 9878.4970 ANGLE = 26362.3377 DIHED = 37958.2800 1-4 NB = 12577.8181 1-4 EEL = 163157.3971 VDWAALS = 88001.9287 EELEC = -1234872.4099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 45381.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702998.6293 EKtot = 193800.4973 EPtot = -896799.1266 BOND = 9890.1329 ANGLE = 26271.8872 DIHED = 37978.6367 1-4 NB = 12546.1248 1-4 EEL = 163106.5125 VDWAALS = 87559.4822 EELEC = -1234151.9028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 45382.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702995.6942 EKtot = 193762.3184 EPtot = -896758.0126 BOND = 9818.1286 ANGLE = 26157.1624 DIHED = 38004.5577 1-4 NB = 12602.4997 1-4 EEL = 163025.2387 VDWAALS = 88010.6916 EELEC = -1234376.2914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 45383.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -702995.5130 EKtot = 193388.8909 EPtot = -896384.4039 BOND = 10031.6556 ANGLE = 26222.9373 DIHED = 38010.0273 1-4 NB = 12489.9577 1-4 EEL = 162851.7140 VDWAALS = 87473.3385 EELEC = -1233464.0343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 45384.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -702998.4184 EKtot = 194156.5467 EPtot = -897154.9652 BOND = 9939.7222 ANGLE = 26076.9594 DIHED = 37944.1171 1-4 NB = 12605.4390 1-4 EEL = 163236.6044 VDWAALS = 88037.8604 EELEC = -1234995.6676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 45385.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -703001.1258 EKtot = 193710.5358 EPtot = -896711.6615 BOND = 9833.2749 ANGLE = 26127.6552 DIHED = 37979.0593 1-4 NB = 12629.4379 1-4 EEL = 162974.8189 VDWAALS = 87844.6896 EELEC = -1234100.5974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 45386.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702995.8691 EKtot = 193580.6557 EPtot = -896576.5249 BOND = 9752.6933 ANGLE = 26319.4035 DIHED = 38010.4716 1-4 NB = 12665.8684 1-4 EEL = 162991.6028 VDWAALS = 87620.5327 EELEC = -1233937.0971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 45387.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -702998.0508 EKtot = 194040.0409 EPtot = -897038.0917 BOND = 9871.6311 ANGLE = 26258.5107 DIHED = 37931.2386 1-4 NB = 12541.5916 1-4 EEL = 162828.6876 VDWAALS = 88638.7344 EELEC = -1235108.4858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 45388.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -703000.7973 EKtot = 193783.3355 EPtot = -896784.1329 BOND = 9862.4519 ANGLE = 26280.3879 DIHED = 37981.5831 1-4 NB = 12561.7094 1-4 EEL = 163047.9739 VDWAALS = 88004.2936 EELEC = -1234522.5326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 45389.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702999.7063 EKtot = 193450.4106 EPtot = -896450.1170 BOND = 9843.0921 ANGLE = 26128.4746 DIHED = 38034.3880 1-4 NB = 12599.0902 1-4 EEL = 163102.7817 VDWAALS = 87960.7237 EELEC = -1234118.6673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 45390.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -703000.2876 EKtot = 193512.1891 EPtot = -896512.4768 BOND = 9950.2808 ANGLE = 26241.8810 DIHED = 38088.3367 1-4 NB = 12531.3007 1-4 EEL = 163080.7876 VDWAALS = 88406.4122 EELEC = -1234811.4759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 45391.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -703000.5762 EKtot = 193669.1967 EPtot = -896669.7729 BOND = 9795.5601 ANGLE = 26155.3022 DIHED = 38022.8227 1-4 NB = 12722.7026 1-4 EEL = 163177.8542 VDWAALS = 87256.1681 EELEC = -1233800.1829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 45392.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -703000.6755 EKtot = 193856.9992 EPtot = -896857.6747 BOND = 9942.0850 ANGLE = 26138.1777 DIHED = 38004.3076 1-4 NB = 12655.2933 1-4 EEL = 162948.9505 VDWAALS = 88489.3761 EELEC = -1235035.8649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 45393.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -703002.0773 EKtot = 193977.8370 EPtot = -896979.9143 BOND = 9992.9018 ANGLE = 25982.2474 DIHED = 38058.5328 1-4 NB = 12593.2389 1-4 EEL = 163102.7998 VDWAALS = 88023.6763 EELEC = -1234733.3112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 45394.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -703000.9508 EKtot = 193865.1400 EPtot = -896866.0909 BOND = 9941.8045 ANGLE = 26362.2661 DIHED = 37962.8449 1-4 NB = 12664.1681 1-4 EEL = 162908.8823 VDWAALS = 87384.5458 EELEC = -1234090.6026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 45395.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702996.7031 EKtot = 193617.5869 EPtot = -896614.2900 BOND = 10003.2083 ANGLE = 26255.5837 DIHED = 38017.4275 1-4 NB = 12645.0142 1-4 EEL = 163121.6231 VDWAALS = 87739.6602 EELEC = -1234396.8071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 45396.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702998.6238 EKtot = 193901.8802 EPtot = -896900.5039 BOND = 9950.9108 ANGLE = 26047.7907 DIHED = 37894.4048 1-4 NB = 12607.9674 1-4 EEL = 163104.7581 VDWAALS = 87876.9483 EELEC = -1234383.2841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 45397.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702998.2254 EKtot = 193747.5763 EPtot = -896745.8017 BOND = 10072.4462 ANGLE = 26225.2946 DIHED = 38014.5102 1-4 NB = 12537.6115 1-4 EEL = 163173.9088 VDWAALS = 88027.2001 EELEC = -1234796.7733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 45398.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702997.5605 EKtot = 193668.1332 EPtot = -896665.6937 BOND = 9997.4619 ANGLE = 26323.3276 DIHED = 38120.2390 1-4 NB = 12611.5278 1-4 EEL = 163037.3768 VDWAALS = 87410.0970 EELEC = -1234165.7239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 45399.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702996.6525 EKtot = 193886.3657 EPtot = -896883.0182 BOND = 9819.5642 ANGLE = 26210.1944 DIHED = 38051.1719 1-4 NB = 12675.5399 1-4 EEL = 163181.2547 VDWAALS = 87918.1866 EELEC = -1234738.9298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 45400.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -703000.6837 EKtot = 193689.0128 EPtot = -896689.6965 BOND = 10008.9980 ANGLE = 26040.2062 DIHED = 38006.2667 1-4 NB = 12577.7224 1-4 EEL = 163081.8202 VDWAALS = 87692.2278 EELEC = -1234096.9377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 45401.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702999.8680 EKtot = 194057.3600 EPtot = -897057.2280 BOND = 9984.2050 ANGLE = 26076.4400 DIHED = 38130.3986 1-4 NB = 12622.3818 1-4 EEL = 163253.7106 VDWAALS = 87599.2864 EELEC = -1234723.6505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 45402.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702997.5642 EKtot = 193853.1193 EPtot = -896850.6835 BOND = 9985.4147 ANGLE = 26148.9843 DIHED = 37953.5199 1-4 NB = 12569.3964 1-4 EEL = 163210.1419 VDWAALS = 87649.4828 EELEC = -1234367.6235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 45403.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -702997.9269 EKtot = 194187.7843 EPtot = -897185.7112 BOND = 9973.3709 ANGLE = 26198.2897 DIHED = 38052.1128 1-4 NB = 12600.7884 1-4 EEL = 163289.8628 VDWAALS = 87802.4001 EELEC = -1235102.5358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 45404.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -703000.3493 EKtot = 194126.1858 EPtot = -897126.5351 BOND = 9869.4100 ANGLE = 26194.6640 DIHED = 38012.1833 1-4 NB = 12578.4914 1-4 EEL = 163201.8351 VDWAALS = 88502.4165 EELEC = -1235485.5353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 45405.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702998.5913 EKtot = 193716.0578 EPtot = -896714.6491 BOND = 10016.0683 ANGLE = 26249.9632 DIHED = 38002.1024 1-4 NB = 12638.8801 1-4 EEL = 162982.9060 VDWAALS = 87171.5346 EELEC = -1233776.1036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 45406.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702999.3977 EKtot = 193781.4409 EPtot = -896780.8386 BOND = 9813.7648 ANGLE = 26283.6115 DIHED = 37979.4970 1-4 NB = 12628.2882 1-4 EEL = 163304.7058 VDWAALS = 87558.2012 EELEC = -1234348.9070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 45407.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -703001.9958 EKtot = 193761.5586 EPtot = -896763.5544 BOND = 9890.1492 ANGLE = 26266.1603 DIHED = 37999.7205 1-4 NB = 12614.1109 1-4 EEL = 163063.1319 VDWAALS = 88214.0129 EELEC = -1234810.8401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 45408.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -703003.8726 EKtot = 193740.9093 EPtot = -896744.7819 BOND = 9883.1656 ANGLE = 26134.5146 DIHED = 38022.2910 1-4 NB = 12689.1778 1-4 EEL = 163216.5878 VDWAALS = 87903.3240 EELEC = -1234593.8428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 45409.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -702998.6341 EKtot = 194148.6841 EPtot = -897147.3182 BOND = 9989.4598 ANGLE = 26203.7704 DIHED = 38006.1723 1-4 NB = 12693.8305 1-4 EEL = 162891.3454 VDWAALS = 88314.7723 EELEC = -1235246.6688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 45410.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -702999.6414 EKtot = 193198.4961 EPtot = -896198.1374 BOND = 9896.5755 ANGLE = 26227.6435 DIHED = 37996.3149 1-4 NB = 12665.8308 1-4 EEL = 163182.4900 VDWAALS = 87604.1949 EELEC = -1233771.1871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 45411.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702997.1491 EKtot = 193505.1615 EPtot = -896502.3105 BOND = 10047.9131 ANGLE = 26144.9162 DIHED = 37877.5006 1-4 NB = 12647.6907 1-4 EEL = 163153.4508 VDWAALS = 87188.8358 EELEC = -1233562.6177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 45412.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -703000.3664 EKtot = 193946.1928 EPtot = -896946.5593 BOND = 9800.7226 ANGLE = 26162.8052 DIHED = 38087.6377 1-4 NB = 12642.6807 1-4 EEL = 163296.7094 VDWAALS = 87764.5895 EELEC = -1234701.7043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 45413.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702999.8812 EKtot = 193660.8581 EPtot = -896660.7393 BOND = 9978.7619 ANGLE = 26158.5415 DIHED = 37883.9976 1-4 NB = 12662.6614 1-4 EEL = 163204.3273 VDWAALS = 88434.8060 EELEC = -1234983.8350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 45414.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -702995.0364 EKtot = 193241.3711 EPtot = -896236.4075 BOND = 10000.2822 ANGLE = 26413.5622 DIHED = 37927.0061 1-4 NB = 12682.6569 1-4 EEL = 163113.5032 VDWAALS = 88048.0368 EELEC = -1234421.4549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 45415.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702998.1253 EKtot = 193853.5466 EPtot = -896851.6719 BOND = 10023.9040 ANGLE = 26375.9320 DIHED = 37951.9454 1-4 NB = 12629.1152 1-4 EEL = 163088.2630 VDWAALS = 88247.1787 EELEC = -1235168.0101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 45416.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -703001.4347 EKtot = 194108.6386 EPtot = -897110.0733 BOND = 9955.4623 ANGLE = 26265.6671 DIHED = 38013.3401 1-4 NB = 12607.2421 1-4 EEL = 163184.2406 VDWAALS = 88280.8928 EELEC = -1235416.9183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 45417.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703000.1405 EKtot = 193821.6433 EPtot = -896821.7837 BOND = 9873.1218 ANGLE = 26203.5624 DIHED = 38007.1049 1-4 NB = 12626.6050 1-4 EEL = 162889.3712 VDWAALS = 87429.3648 EELEC = -1233850.9138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 45418.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702998.4938 EKtot = 193771.3496 EPtot = -896769.8433 BOND = 9882.0778 ANGLE = 26239.0058 DIHED = 37979.1848 1-4 NB = 12594.1699 1-4 EEL = 163251.1860 VDWAALS = 87310.5816 EELEC = -1234026.0492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 45419.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702992.8092 EKtot = 193600.4512 EPtot = -896593.2604 BOND = 9977.5249 ANGLE = 26153.3485 DIHED = 38040.4576 1-4 NB = 12616.6505 1-4 EEL = 163180.1788 VDWAALS = 87364.4759 EELEC = -1233925.8965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 45420.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702994.6171 EKtot = 193606.3364 EPtot = -896600.9535 BOND = 9950.1546 ANGLE = 26293.1937 DIHED = 37962.3984 1-4 NB = 12691.4556 1-4 EEL = 163153.8779 VDWAALS = 87850.1108 EELEC = -1234502.1445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 45421.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702995.1268 EKtot = 193739.4921 EPtot = -896734.6189 BOND = 9953.0574 ANGLE = 26227.4356 DIHED = 38001.5823 1-4 NB = 12692.7377 1-4 EEL = 163292.4367 VDWAALS = 88307.3191 EELEC = -1235209.1877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 45422.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -703000.4783 EKtot = 193233.4946 EPtot = -896233.9729 BOND = 9819.2100 ANGLE = 26237.4016 DIHED = 38022.2734 1-4 NB = 12639.7699 1-4 EEL = 163287.6797 VDWAALS = 88147.1581 EELEC = -1234387.4655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 45423.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -703003.0539 EKtot = 193254.9455 EPtot = -896257.9994 BOND = 9795.2466 ANGLE = 26348.0352 DIHED = 37961.6738 1-4 NB = 12578.9831 1-4 EEL = 162982.9852 VDWAALS = 87520.6124 EELEC = -1233445.5356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 45424.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -703000.2871 EKtot = 193899.9525 EPtot = -896900.2396 BOND = 9847.3991 ANGLE = 26184.6043 DIHED = 38071.9867 1-4 NB = 12639.9038 1-4 EEL = 163239.7162 VDWAALS = 87727.6691 EELEC = -1234611.5188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 45425.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -703002.1429 EKtot = 193569.6420 EPtot = -896571.7849 BOND = 9881.4171 ANGLE = 26170.8409 DIHED = 38066.2401 1-4 NB = 12686.4042 1-4 EEL = 163255.1490 VDWAALS = 87692.6678 EELEC = -1234324.5041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 45426.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -703000.6871 EKtot = 193300.2729 EPtot = -896300.9600 BOND = 10040.5773 ANGLE = 26147.2147 DIHED = 38045.9883 1-4 NB = 12609.6401 1-4 EEL = 162984.7018 VDWAALS = 87562.6221 EELEC = -1233691.7043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 45427.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702998.6538 EKtot = 193814.2254 EPtot = -896812.8792 BOND = 9965.9008 ANGLE = 26375.9090 DIHED = 38023.5760 1-4 NB = 12591.0834 1-4 EEL = 162958.6428 VDWAALS = 87827.1709 EELEC = -1234555.1621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 45428.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702995.3948 EKtot = 193605.1284 EPtot = -896600.5232 BOND = 9968.4021 ANGLE = 26352.7145 DIHED = 38011.3239 1-4 NB = 12666.6791 1-4 EEL = 163097.8514 VDWAALS = 88036.3315 EELEC = -1234733.8256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 45429.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -703000.5062 EKtot = 193968.7634 EPtot = -896969.2696 BOND = 9984.5349 ANGLE = 26361.1162 DIHED = 38145.3467 1-4 NB = 12632.7327 1-4 EEL = 163190.6936 VDWAALS = 87293.5121 EELEC = -1234577.2058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 45430.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702998.4342 EKtot = 193694.4813 EPtot = -896692.9155 BOND = 10053.9639 ANGLE = 26250.6631 DIHED = 37985.0604 1-4 NB = 12566.9807 1-4 EEL = 163119.1291 VDWAALS = 86858.5449 EELEC = -1233527.2576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 45431.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -703001.5400 EKtot = 193890.6460 EPtot = -896892.1860 BOND = 9838.5751 ANGLE = 26217.4474 DIHED = 37982.0968 1-4 NB = 12667.5282 1-4 EEL = 163301.6595 VDWAALS = 87632.1975 EELEC = -1234531.6904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 45432.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -703001.2689 EKtot = 193879.4710 EPtot = -896880.7399 BOND = 9993.6056 ANGLE = 26065.1778 DIHED = 37967.5731 1-4 NB = 12589.1085 1-4 EEL = 163144.8518 VDWAALS = 88057.3076 EELEC = -1234698.3645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 45433.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702994.4000 EKtot = 193455.8440 EPtot = -896450.2440 BOND = 10067.3942 ANGLE = 26294.9815 DIHED = 37935.0197 1-4 NB = 12636.9310 1-4 EEL = 162965.1688 VDWAALS = 87557.8905 EELEC = -1233907.6298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 45434.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702997.6998 EKtot = 193741.9080 EPtot = -896739.6078 BOND = 9887.7593 ANGLE = 26409.6555 DIHED = 38132.0522 1-4 NB = 12672.7110 1-4 EEL = 163161.6054 VDWAALS = 88193.8945 EELEC = -1235197.2857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 45435.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702995.5106 EKtot = 193931.5174 EPtot = -896927.0280 BOND = 9890.5422 ANGLE = 26316.8571 DIHED = 38033.4718 1-4 NB = 12622.4648 1-4 EEL = 163125.3930 VDWAALS = 87574.1046 EELEC = -1234489.8616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 45436.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702995.3342 EKtot = 193720.4657 EPtot = -896715.7999 BOND = 9966.7541 ANGLE = 26317.6373 DIHED = 38022.8891 1-4 NB = 12577.3013 1-4 EEL = 163223.4020 VDWAALS = 87687.4132 EELEC = -1234511.1970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 45437.000 TEMP(K) = 304.08 PRESS = 0.0 Etot = -702999.6026 EKtot = 194325.4474 EPtot = -897325.0500 BOND = 9966.4779 ANGLE = 26213.6149 DIHED = 38087.8526 1-4 NB = 12585.2761 1-4 EEL = 162830.3903 VDWAALS = 87581.1701 EELEC = -1234589.8319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 45438.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702998.4026 EKtot = 193929.5554 EPtot = -896927.9580 BOND = 9877.5105 ANGLE = 26119.0606 DIHED = 38137.6916 1-4 NB = 12683.0703 1-4 EEL = 163133.6499 VDWAALS = 87279.3184 EELEC = -1234158.2593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 45439.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702996.3640 EKtot = 193811.1739 EPtot = -896807.5379 BOND = 9922.9990 ANGLE = 26099.6153 DIHED = 38039.2014 1-4 NB = 12645.5497 1-4 EEL = 163300.9959 VDWAALS = 88681.2637 EELEC = -1235497.1629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 45440.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702997.8901 EKtot = 193572.0231 EPtot = -896569.9132 BOND = 10000.7220 ANGLE = 26145.0366 DIHED = 38030.5787 1-4 NB = 12721.0045 1-4 EEL = 163017.0754 VDWAALS = 87698.6771 EELEC = -1234183.0074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 45441.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702998.0344 EKtot = 193803.2723 EPtot = -896801.3067 BOND = 9944.7065 ANGLE = 26223.2510 DIHED = 37915.3764 1-4 NB = 12582.0755 1-4 EEL = 163272.2385 VDWAALS = 87687.1083 EELEC = -1234426.0628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 45442.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -702997.0606 EKtot = 194031.8858 EPtot = -897028.9464 BOND = 9928.6743 ANGLE = 26325.6460 DIHED = 37849.7539 1-4 NB = 12584.6015 1-4 EEL = 163323.7857 VDWAALS = 87943.4994 EELEC = -1234984.9073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 45443.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702999.0342 EKtot = 193868.0098 EPtot = -896867.0440 BOND = 9952.2144 ANGLE = 26404.7446 DIHED = 38015.8346 1-4 NB = 12603.8501 1-4 EEL = 163212.1560 VDWAALS = 86838.9272 EELEC = -1233894.7708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 45444.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702996.9277 EKtot = 193917.1275 EPtot = -896914.0552 BOND = 9997.8768 ANGLE = 26229.5388 DIHED = 38175.3888 1-4 NB = 12544.3156 1-4 EEL = 162989.5067 VDWAALS = 87523.9371 EELEC = -1234374.6190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 45445.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702995.2781 EKtot = 193988.9353 EPtot = -896984.2134 BOND = 9974.3411 ANGLE = 26265.9309 DIHED = 38137.5106 1-4 NB = 12591.7462 1-4 EEL = 163032.0589 VDWAALS = 87918.9673 EELEC = -1234904.7684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 45446.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702995.4107 EKtot = 193625.6239 EPtot = -896621.0346 BOND = 9932.3677 ANGLE = 26457.9374 DIHED = 38025.5045 1-4 NB = 12684.1101 1-4 EEL = 163084.7231 VDWAALS = 86974.0620 EELEC = -1233779.7394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 45447.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702999.9402 EKtot = 193718.0782 EPtot = -896718.0183 BOND = 10021.9319 ANGLE = 26321.9905 DIHED = 37981.0523 1-4 NB = 12547.5509 1-4 EEL = 163105.6373 VDWAALS = 87711.8320 EELEC = -1234408.0132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 45448.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -703000.4147 EKtot = 193836.7047 EPtot = -896837.1195 BOND = 10009.6963 ANGLE = 26373.0889 DIHED = 38014.2574 1-4 NB = 12649.6107 1-4 EEL = 163035.9835 VDWAALS = 87750.5561 EELEC = -1234670.3124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 45449.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -703000.1215 EKtot = 194168.3475 EPtot = -897168.4690 BOND = 9996.3775 ANGLE = 26214.9054 DIHED = 37987.1480 1-4 NB = 12613.5504 1-4 EEL = 163288.7886 VDWAALS = 88273.5110 EELEC = -1235542.7499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 45450.000 TEMP(K) = 304.38 PRESS = 0.0 Etot = -702997.9985 EKtot = 194520.7288 EPtot = -897518.7274 BOND = 10044.8052 ANGLE = 26361.6312 DIHED = 37942.9257 1-4 NB = 12549.0497 1-4 EEL = 163271.5412 VDWAALS = 87857.5610 EELEC = -1235546.2414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 45451.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702993.8124 EKtot = 193585.9249 EPtot = -896579.7373 BOND = 10109.6855 ANGLE = 26323.3422 DIHED = 38000.1872 1-4 NB = 12578.0257 1-4 EEL = 163117.7587 VDWAALS = 88235.2832 EELEC = -1234944.0199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 45452.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -702994.9240 EKtot = 193357.8254 EPtot = -896352.7495 BOND = 9964.7661 ANGLE = 26201.4520 DIHED = 37929.3732 1-4 NB = 12583.2019 1-4 EEL = 163209.9270 VDWAALS = 88071.1665 EELEC = -1234312.6362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 45453.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702998.3109 EKtot = 193784.9446 EPtot = -896783.2555 BOND = 9884.9461 ANGLE = 26223.6726 DIHED = 38000.7263 1-4 NB = 12599.9036 1-4 EEL = 163174.9570 VDWAALS = 87720.1810 EELEC = -1234387.6422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 45454.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702995.9201 EKtot = 193968.2013 EPtot = -896964.1214 BOND = 9945.9419 ANGLE = 26173.5944 DIHED = 37951.8840 1-4 NB = 12603.1088 1-4 EEL = 163177.6418 VDWAALS = 88030.2238 EELEC = -1234846.5162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 45455.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -702996.6475 EKtot = 194169.4801 EPtot = -897166.1276 BOND = 9942.9238 ANGLE = 26488.4425 DIHED = 38048.7742 1-4 NB = 12614.5621 1-4 EEL = 163107.4282 VDWAALS = 87725.2430 EELEC = -1235093.5013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 45456.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702996.2245 EKtot = 193467.8806 EPtot = -896464.1051 BOND = 10003.0322 ANGLE = 26131.9690 DIHED = 38065.9190 1-4 NB = 12613.4600 1-4 EEL = 163173.2112 VDWAALS = 88190.5616 EELEC = -1234642.2581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 45457.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702997.6445 EKtot = 193535.9713 EPtot = -896533.6159 BOND = 9891.2064 ANGLE = 26210.1908 DIHED = 37964.2383 1-4 NB = 12678.7558 1-4 EEL = 163125.8511 VDWAALS = 87617.1491 EELEC = -1234021.0072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 45458.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702996.9009 EKtot = 193615.6277 EPtot = -896612.5286 BOND = 9915.2304 ANGLE = 26458.7118 DIHED = 37963.0047 1-4 NB = 12644.0287 1-4 EEL = 163207.0065 VDWAALS = 88264.1666 EELEC = -1235064.6772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 45459.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702996.7819 EKtot = 193668.8748 EPtot = -896665.6567 BOND = 9943.6296 ANGLE = 26338.0780 DIHED = 38038.1172 1-4 NB = 12607.0428 1-4 EEL = 163180.6647 VDWAALS = 87498.8829 EELEC = -1234272.0719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 45460.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702999.8203 EKtot = 193449.3746 EPtot = -896449.1949 BOND = 9996.3174 ANGLE = 26111.9486 DIHED = 37991.0764 1-4 NB = 12635.8031 1-4 EEL = 163208.1826 VDWAALS = 88089.1076 EELEC = -1234481.6306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 45461.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702998.4090 EKtot = 193767.0190 EPtot = -896765.4280 BOND = 9953.4175 ANGLE = 26315.4363 DIHED = 37954.2158 1-4 NB = 12674.6462 1-4 EEL = 163057.1745 VDWAALS = 88373.5569 EELEC = -1235093.8751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 45462.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -703001.0665 EKtot = 193650.0494 EPtot = -896651.1158 BOND = 9934.0028 ANGLE = 26264.2427 DIHED = 38009.2131 1-4 NB = 12649.0344 1-4 EEL = 163078.3031 VDWAALS = 87985.0907 EELEC = -1234571.0027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 45463.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702997.3535 EKtot = 193733.6997 EPtot = -896731.0532 BOND = 9865.2540 ANGLE = 26427.8158 DIHED = 37876.4727 1-4 NB = 12609.3146 1-4 EEL = 163102.7518 VDWAALS = 87807.3048 EELEC = -1234419.9668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 45464.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702996.1473 EKtot = 193912.2554 EPtot = -896908.4027 BOND = 9954.5645 ANGLE = 26054.6988 DIHED = 37940.3400 1-4 NB = 12606.6633 1-4 EEL = 163102.5584 VDWAALS = 88538.5542 EELEC = -1235105.7819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 45465.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702997.4925 EKtot = 193536.8862 EPtot = -896534.3787 BOND = 9794.1851 ANGLE = 26163.2778 DIHED = 37867.0725 1-4 NB = 12603.4560 1-4 EEL = 163391.7032 VDWAALS = 88348.3792 EELEC = -1234702.4527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 45466.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -703000.1851 EKtot = 193036.1560 EPtot = -896036.3411 BOND = 9871.5577 ANGLE = 26168.9790 DIHED = 37995.3922 1-4 NB = 12623.4256 1-4 EEL = 163244.6681 VDWAALS = 87783.4271 EELEC = -1233723.7908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 45467.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702999.4214 EKtot = 193985.1212 EPtot = -896984.5425 BOND = 9903.8030 ANGLE = 26207.9771 DIHED = 38022.7362 1-4 NB = 12587.0681 1-4 EEL = 162982.6942 VDWAALS = 87461.6551 EELEC = -1234150.4763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 45468.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702994.9703 EKtot = 193742.4519 EPtot = -896737.4222 BOND = 9877.6195 ANGLE = 26296.7569 DIHED = 38046.9089 1-4 NB = 12537.9370 1-4 EEL = 163197.1320 VDWAALS = 87968.8333 EELEC = -1234662.6098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 45469.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -702995.4109 EKtot = 194016.6367 EPtot = -897012.0476 BOND = 10024.1211 ANGLE = 26402.5523 DIHED = 38039.1727 1-4 NB = 12571.7091 1-4 EEL = 163133.3227 VDWAALS = 87757.3934 EELEC = -1234940.3190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 45470.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -703000.2609 EKtot = 194099.8902 EPtot = -897100.1511 BOND = 10003.1247 ANGLE = 26478.2135 DIHED = 38031.5291 1-4 NB = 12463.9221 1-4 EEL = 163049.7483 VDWAALS = 88104.4244 EELEC = -1235231.1131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 45471.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702997.6698 EKtot = 193684.3898 EPtot = -896682.0597 BOND = 9970.5146 ANGLE = 26105.8004 DIHED = 38141.1969 1-4 NB = 12561.7377 1-4 EEL = 163161.6600 VDWAALS = 87759.9402 EELEC = -1234382.9095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 45472.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702998.3389 EKtot = 193778.0192 EPtot = -896776.3582 BOND = 9917.9593 ANGLE = 26022.2627 DIHED = 38004.0670 1-4 NB = 12669.6569 1-4 EEL = 163265.2487 VDWAALS = 87304.2623 EELEC = -1233959.8151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 45473.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702997.8710 EKtot = 193658.3121 EPtot = -896656.1830 BOND = 10004.1282 ANGLE = 26092.4296 DIHED = 38022.4578 1-4 NB = 12658.9658 1-4 EEL = 163233.9038 VDWAALS = 87186.8749 EELEC = -1233854.9431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 45474.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -702997.8577 EKtot = 194128.0708 EPtot = -897125.9285 BOND = 9936.6669 ANGLE = 26280.0745 DIHED = 37850.7405 1-4 NB = 12586.2531 1-4 EEL = 163172.0150 VDWAALS = 87504.1874 EELEC = -1234455.8659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 45475.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -703000.2672 EKtot = 193534.3333 EPtot = -896534.6005 BOND = 9913.7807 ANGLE = 26270.6953 DIHED = 38023.6783 1-4 NB = 12599.7274 1-4 EEL = 163144.6893 VDWAALS = 87947.8769 EELEC = -1234435.0484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 45476.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -703000.4192 EKtot = 193982.6236 EPtot = -896983.0428 BOND = 9889.1663 ANGLE = 26246.6865 DIHED = 38000.5216 1-4 NB = 12643.4987 1-4 EEL = 163242.1466 VDWAALS = 88750.0757 EELEC = -1235755.1382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 45477.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -702997.3784 EKtot = 194080.2018 EPtot = -897077.5802 BOND = 9938.5554 ANGLE = 26314.1712 DIHED = 37989.0059 1-4 NB = 12613.6821 1-4 EEL = 163049.3887 VDWAALS = 88693.9789 EELEC = -1235676.3623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 45478.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -702996.9673 EKtot = 194019.0427 EPtot = -897016.0100 BOND = 9861.8068 ANGLE = 26432.6570 DIHED = 37957.4616 1-4 NB = 12566.8296 1-4 EEL = 162986.8771 VDWAALS = 87935.6521 EELEC = -1234757.2942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 45479.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -703000.0085 EKtot = 193742.3310 EPtot = -896742.3396 BOND = 9833.4141 ANGLE = 26290.5412 DIHED = 37905.2940 1-4 NB = 12699.8732 1-4 EEL = 163440.1381 VDWAALS = 87703.8526 EELEC = -1234615.4529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 45480.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -703001.5428 EKtot = 193783.5307 EPtot = -896785.0735 BOND = 9785.6396 ANGLE = 26258.1289 DIHED = 37981.2698 1-4 NB = 12707.7132 1-4 EEL = 163390.4898 VDWAALS = 88564.1044 EELEC = -1235472.4193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 45481.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -702993.7804 EKtot = 193284.8235 EPtot = -896278.6039 BOND = 9869.6604 ANGLE = 26474.7668 DIHED = 37982.1539 1-4 NB = 12646.0946 1-4 EEL = 163118.9503 VDWAALS = 88106.9391 EELEC = -1234477.1690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 45482.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702996.8781 EKtot = 193819.9146 EPtot = -896816.7927 BOND = 9849.2614 ANGLE = 26040.5539 DIHED = 37943.6774 1-4 NB = 12593.7629 1-4 EEL = 163169.1831 VDWAALS = 87390.6815 EELEC = -1233803.9129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 45483.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -703000.8018 EKtot = 194134.0830 EPtot = -897134.8848 BOND = 9868.2844 ANGLE = 26233.1471 DIHED = 37997.4638 1-4 NB = 12595.0812 1-4 EEL = 163129.0923 VDWAALS = 88913.2069 EELEC = -1235871.1605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 45484.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702997.2820 EKtot = 193871.0940 EPtot = -896868.3760 BOND = 9878.6645 ANGLE = 26087.9948 DIHED = 37905.0891 1-4 NB = 12669.3697 1-4 EEL = 163137.1099 VDWAALS = 87380.6177 EELEC = -1233927.2217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 45485.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -702999.5103 EKtot = 194152.1959 EPtot = -897151.7062 BOND = 9887.5549 ANGLE = 26145.9301 DIHED = 38047.1400 1-4 NB = 12731.4324 1-4 EEL = 163003.3431 VDWAALS = 88551.2235 EELEC = -1235518.3302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 45486.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702999.8783 EKtot = 193824.9173 EPtot = -896824.7955 BOND = 10155.4415 ANGLE = 26161.5807 DIHED = 37991.4096 1-4 NB = 12487.9482 1-4 EEL = 163005.2331 VDWAALS = 88258.6609 EELEC = -1234885.0696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 45487.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -703000.5529 EKtot = 194099.8174 EPtot = -897100.3703 BOND = 9927.8972 ANGLE = 26177.4334 DIHED = 38060.1174 1-4 NB = 12538.7840 1-4 EEL = 163214.9903 VDWAALS = 87580.0793 EELEC = -1234599.6720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 45488.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702997.2521 EKtot = 193953.2122 EPtot = -896950.4644 BOND = 9911.0603 ANGLE = 26245.4139 DIHED = 37966.1947 1-4 NB = 12581.2480 1-4 EEL = 163407.2899 VDWAALS = 88274.4068 EELEC = -1235336.0779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 45489.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -703001.4457 EKtot = 193986.9185 EPtot = -896988.3642 BOND = 9903.1125 ANGLE = 26183.3103 DIHED = 38011.8918 1-4 NB = 12665.3707 1-4 EEL = 163268.9591 VDWAALS = 87890.7715 EELEC = -1234911.7801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 45490.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702999.2068 EKtot = 193595.6675 EPtot = -896594.8743 BOND = 9890.0811 ANGLE = 26231.7536 DIHED = 38144.5892 1-4 NB = 12652.8399 1-4 EEL = 163071.8014 VDWAALS = 88785.0334 EELEC = -1235370.9730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 45491.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702998.1997 EKtot = 193643.6850 EPtot = -896641.8848 BOND = 9920.5640 ANGLE = 26447.9429 DIHED = 38054.2273 1-4 NB = 12552.9284 1-4 EEL = 163234.0856 VDWAALS = 87847.7316 EELEC = -1234699.3645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 45492.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702997.1393 EKtot = 193788.1905 EPtot = -896785.3298 BOND = 9909.6038 ANGLE = 26308.7585 DIHED = 38042.2853 1-4 NB = 12599.9003 1-4 EEL = 163023.4328 VDWAALS = 87586.3295 EELEC = -1234255.6400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 45493.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -703000.7497 EKtot = 193561.1462 EPtot = -896561.8959 BOND = 9956.3873 ANGLE = 26166.0597 DIHED = 38030.5201 1-4 NB = 12661.5251 1-4 EEL = 163256.3453 VDWAALS = 87918.4447 EELEC = -1234551.1782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 45494.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -703001.0084 EKtot = 193833.8791 EPtot = -896834.8875 BOND = 9842.3524 ANGLE = 26103.8668 DIHED = 38025.5084 1-4 NB = 12645.2724 1-4 EEL = 163220.0640 VDWAALS = 88662.0411 EELEC = -1235333.9926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 45495.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702997.8424 EKtot = 193435.9420 EPtot = -896433.7844 BOND = 9942.0164 ANGLE = 26332.2839 DIHED = 38051.4979 1-4 NB = 12567.9433 1-4 EEL = 163059.7631 VDWAALS = 88172.9117 EELEC = -1234560.2007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 45496.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702998.7513 EKtot = 193556.0166 EPtot = -896554.7679 BOND = 9981.0101 ANGLE = 26243.8678 DIHED = 38077.4241 1-4 NB = 12685.4791 1-4 EEL = 163311.6464 VDWAALS = 88047.1684 EELEC = -1234901.3638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 45497.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702995.5101 EKtot = 193458.5317 EPtot = -896454.0418 BOND = 9882.0622 ANGLE = 26513.5433 DIHED = 37995.7046 1-4 NB = 12642.9406 1-4 EEL = 163190.6208 VDWAALS = 87862.1888 EELEC = -1234541.1021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 45498.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -702995.5842 EKtot = 193175.2874 EPtot = -896170.8716 BOND = 9801.8562 ANGLE = 26413.0203 DIHED = 37971.6911 1-4 NB = 12658.1826 1-4 EEL = 163300.8080 VDWAALS = 88488.5843 EELEC = -1234805.0141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 45499.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702998.0252 EKtot = 193584.6357 EPtot = -896582.6609 BOND = 9857.7029 ANGLE = 26275.1842 DIHED = 38075.6878 1-4 NB = 12609.8994 1-4 EEL = 163307.2841 VDWAALS = 88003.1515 EELEC = -1234711.5708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 45500.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702998.8624 EKtot = 193624.7807 EPtot = -896623.6431 BOND = 9997.4618 ANGLE = 26031.0619 DIHED = 38001.4405 1-4 NB = 12656.1926 1-4 EEL = 163058.6621 VDWAALS = 88849.9957 EELEC = -1235218.4578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 45501.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -702996.4895 EKtot = 194064.8790 EPtot = -897061.3685 BOND = 9862.0471 ANGLE = 26046.3213 DIHED = 37910.1421 1-4 NB = 12696.6658 1-4 EEL = 163312.3062 VDWAALS = 88514.5925 EELEC = -1235403.4435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 45502.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702998.1340 EKtot = 193680.8545 EPtot = -896678.9884 BOND = 9885.2223 ANGLE = 26077.2948 DIHED = 37913.1586 1-4 NB = 12698.3120 1-4 EEL = 163204.4655 VDWAALS = 87787.6684 EELEC = -1234245.1100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 45503.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -702999.4790 EKtot = 193411.6002 EPtot = -896411.0792 BOND = 9833.2629 ANGLE = 26083.6016 DIHED = 38061.5945 1-4 NB = 12663.5953 1-4 EEL = 163052.0331 VDWAALS = 87855.5029 EELEC = -1233960.6696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 45504.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702993.6793 EKtot = 193600.9074 EPtot = -896594.5867 BOND = 9986.7430 ANGLE = 26212.6862 DIHED = 37992.2523 1-4 NB = 12636.2540 1-4 EEL = 163257.2321 VDWAALS = 87522.0497 EELEC = -1234201.8039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 45505.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702996.9915 EKtot = 194010.4555 EPtot = -897007.4471 BOND = 9843.7401 ANGLE = 26035.0149 DIHED = 38129.0588 1-4 NB = 12616.8009 1-4 EEL = 163074.6172 VDWAALS = 87827.0001 EELEC = -1234533.6791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 45506.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -702996.8370 EKtot = 193309.6622 EPtot = -896306.4992 BOND = 9936.8194 ANGLE = 26214.1289 DIHED = 38121.4645 1-4 NB = 12635.5277 1-4 EEL = 162899.3450 VDWAALS = 88288.6624 EELEC = -1234402.4472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 45507.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702996.9294 EKtot = 193931.2839 EPtot = -896928.2133 BOND = 9966.9022 ANGLE = 26337.8011 DIHED = 38021.0106 1-4 NB = 12586.4150 1-4 EEL = 162958.2801 VDWAALS = 88021.3934 EELEC = -1234820.0158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 45508.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702996.7867 EKtot = 193665.2659 EPtot = -896662.0526 BOND = 9894.8002 ANGLE = 26461.9524 DIHED = 37986.1006 1-4 NB = 12629.6624 1-4 EEL = 163134.3005 VDWAALS = 87746.8424 EELEC = -1234515.7111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 45509.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702997.6551 EKtot = 193977.1833 EPtot = -896974.8384 BOND = 10091.6775 ANGLE = 26218.3196 DIHED = 38010.9220 1-4 NB = 12649.4590 1-4 EEL = 163051.2971 VDWAALS = 87981.4595 EELEC = -1234977.9730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 45510.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702997.2038 EKtot = 193640.3283 EPtot = -896637.5321 BOND = 9941.1123 ANGLE = 26215.6879 DIHED = 38010.8061 1-4 NB = 12711.9108 1-4 EEL = 163265.9605 VDWAALS = 88188.0237 EELEC = -1234971.0334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 45511.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702995.4409 EKtot = 193598.6220 EPtot = -896594.0629 BOND = 9998.9112 ANGLE = 26246.0616 DIHED = 37934.1326 1-4 NB = 12595.8528 1-4 EEL = 163191.3289 VDWAALS = 87972.0681 EELEC = -1234532.4181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 45512.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702998.1791 EKtot = 193533.0704 EPtot = -896531.2494 BOND = 9872.1038 ANGLE = 26249.1119 DIHED = 38078.5051 1-4 NB = 12601.9428 1-4 EEL = 163193.9411 VDWAALS = 87731.8767 EELEC = -1234258.7308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 45513.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702998.7336 EKtot = 193625.5598 EPtot = -896624.2934 BOND = 9863.8874 ANGLE = 26307.4591 DIHED = 37918.3513 1-4 NB = 12720.8463 1-4 EEL = 163240.6452 VDWAALS = 88171.0316 EELEC = -1234846.5143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 45514.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -703001.8513 EKtot = 193973.5837 EPtot = -896975.4350 BOND = 9867.9440 ANGLE = 26136.9736 DIHED = 38011.1036 1-4 NB = 12707.2429 1-4 EEL = 163126.1066 VDWAALS = 89036.2635 EELEC = -1235861.0692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 45515.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702999.2456 EKtot = 193754.8286 EPtot = -896754.0742 BOND = 9972.9485 ANGLE = 26136.8610 DIHED = 37985.8032 1-4 NB = 12651.8063 1-4 EEL = 163139.6769 VDWAALS = 87930.7018 EELEC = -1234571.8719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 45516.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702997.7777 EKtot = 193626.6427 EPtot = -896624.4204 BOND = 9889.1082 ANGLE = 26503.3352 DIHED = 38022.7158 1-4 NB = 12619.9711 1-4 EEL = 163249.7461 VDWAALS = 88039.7153 EELEC = -1234949.0121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 45517.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702995.4964 EKtot = 193687.5458 EPtot = -896683.0422 BOND = 9799.1338 ANGLE = 26439.9498 DIHED = 37944.4812 1-4 NB = 12613.9043 1-4 EEL = 163147.6240 VDWAALS = 87712.9728 EELEC = -1234341.1081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 45518.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702995.4990 EKtot = 193649.7019 EPtot = -896645.2008 BOND = 9845.7433 ANGLE = 26246.5973 DIHED = 38094.0804 1-4 NB = 12619.8168 1-4 EEL = 163048.3601 VDWAALS = 88103.1055 EELEC = -1234602.9042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 45519.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -702996.8381 EKtot = 194021.1922 EPtot = -897018.0303 BOND = 9953.3006 ANGLE = 26180.9056 DIHED = 38002.7931 1-4 NB = 12591.5511 1-4 EEL = 162996.9456 VDWAALS = 87454.0692 EELEC = -1234197.5957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 45520.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -702994.7374 EKtot = 194036.6685 EPtot = -897031.4059 BOND = 9912.1806 ANGLE = 26324.5509 DIHED = 38033.2259 1-4 NB = 12639.8268 1-4 EEL = 163153.6764 VDWAALS = 87415.0360 EELEC = -1234509.9026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 45521.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702997.7175 EKtot = 193691.3161 EPtot = -896689.0336 BOND = 9988.0266 ANGLE = 26234.0954 DIHED = 38080.0086 1-4 NB = 12653.7346 1-4 EEL = 162876.0379 VDWAALS = 87954.3821 EELEC = -1234475.3188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 45522.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702996.8120 EKtot = 193814.0704 EPtot = -896810.8825 BOND = 9918.3243 ANGLE = 26277.4001 DIHED = 38089.1249 1-4 NB = 12693.8407 1-4 EEL = 163090.1589 VDWAALS = 87874.1659 EELEC = -1234753.8971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 45523.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702997.6907 EKtot = 193608.2458 EPtot = -896605.9365 BOND = 9746.9507 ANGLE = 26308.7162 DIHED = 37926.0597 1-4 NB = 12626.3398 1-4 EEL = 163105.8442 VDWAALS = 87819.9716 EELEC = -1234139.8187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 45524.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702997.5243 EKtot = 193628.9824 EPtot = -896626.5067 BOND = 9915.7744 ANGLE = 26220.7261 DIHED = 37871.7408 1-4 NB = 12638.3029 1-4 EEL = 163121.7310 VDWAALS = 88044.7147 EELEC = -1234439.4966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 45525.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -702993.6845 EKtot = 193110.4085 EPtot = -896104.0930 BOND = 9970.5843 ANGLE = 26187.6504 DIHED = 37874.8698 1-4 NB = 12631.6903 1-4 EEL = 163114.6612 VDWAALS = 87457.7464 EELEC = -1233341.2954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 45526.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702997.4024 EKtot = 193606.2528 EPtot = -896603.6552 BOND = 9972.0246 ANGLE = 26167.4730 DIHED = 37932.2499 1-4 NB = 12622.1079 1-4 EEL = 163120.2861 VDWAALS = 87418.2530 EELEC = -1233836.0497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 45527.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702994.2807 EKtot = 193505.4162 EPtot = -896499.6969 BOND = 9898.5567 ANGLE = 26174.3321 DIHED = 37923.8321 1-4 NB = 12636.2389 1-4 EEL = 163222.0845 VDWAALS = 87755.9337 EELEC = -1234110.6748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 45528.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702994.6325 EKtot = 193631.5149 EPtot = -896626.1474 BOND = 9868.4615 ANGLE = 26186.8396 DIHED = 37880.6740 1-4 NB = 12586.3137 1-4 EEL = 163206.1158 VDWAALS = 88266.6051 EELEC = -1234621.1571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 45529.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -702992.3095 EKtot = 193491.3394 EPtot = -896483.6488 BOND = 9825.3953 ANGLE = 26246.7563 DIHED = 37935.3981 1-4 NB = 12621.3031 1-4 EEL = 163163.2674 VDWAALS = 88025.2997 EELEC = -1234301.0688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 45530.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702998.4816 EKtot = 193620.4571 EPtot = -896618.9388 BOND = 9868.8730 ANGLE = 26304.5967 DIHED = 38020.3828 1-4 NB = 12584.7360 1-4 EEL = 163293.0621 VDWAALS = 88814.2382 EELEC = -1235504.8276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 45531.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702998.1467 EKtot = 193728.2531 EPtot = -896726.3997 BOND = 9928.5223 ANGLE = 26162.0650 DIHED = 38054.1946 1-4 NB = 12701.0700 1-4 EEL = 163247.8180 VDWAALS = 88625.4770 EELEC = -1235445.5466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 45532.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702990.7101 EKtot = 193435.3063 EPtot = -896426.0164 BOND = 10085.0259 ANGLE = 26366.8399 DIHED = 37894.7821 1-4 NB = 12659.9117 1-4 EEL = 163120.5203 VDWAALS = 87731.9388 EELEC = -1234285.0351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 45533.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -702994.8714 EKtot = 194081.4802 EPtot = -897076.3515 BOND = 9938.9394 ANGLE = 26333.5561 DIHED = 38065.5273 1-4 NB = 12603.3734 1-4 EEL = 162977.6015 VDWAALS = 87447.8748 EELEC = -1234443.2240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 45534.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -702996.2466 EKtot = 193977.9945 EPtot = -896974.2411 BOND = 9984.7079 ANGLE = 26133.5946 DIHED = 37958.1834 1-4 NB = 12599.1512 1-4 EEL = 163179.5549 VDWAALS = 87903.9396 EELEC = -1234733.3726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 45535.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702994.4720 EKtot = 193911.6536 EPtot = -896906.1256 BOND = 9899.2270 ANGLE = 26328.9627 DIHED = 38092.0806 1-4 NB = 12565.5744 1-4 EEL = 163206.6860 VDWAALS = 87179.0036 EELEC = -1234177.6599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 45536.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702997.7662 EKtot = 193742.2591 EPtot = -896740.0254 BOND = 9921.0602 ANGLE = 26179.1174 DIHED = 38044.2920 1-4 NB = 12653.0443 1-4 EEL = 163149.7190 VDWAALS = 88730.4666 EELEC = -1235417.7250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 45537.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702997.0329 EKtot = 193848.5597 EPtot = -896845.5926 BOND = 9980.5067 ANGLE = 26280.9215 DIHED = 38023.7314 1-4 NB = 12611.8165 1-4 EEL = 163288.4919 VDWAALS = 87710.8662 EELEC = -1234741.9269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 45538.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -702997.3120 EKtot = 194028.0685 EPtot = -897025.3805 BOND = 10069.2881 ANGLE = 26239.3252 DIHED = 37993.3912 1-4 NB = 12723.8396 1-4 EEL = 163270.1674 VDWAALS = 87357.5477 EELEC = -1234678.9396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 45539.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702996.3857 EKtot = 193559.3706 EPtot = -896555.7562 BOND = 9993.7939 ANGLE = 26157.6328 DIHED = 38126.5481 1-4 NB = 12677.7657 1-4 EEL = 163278.6916 VDWAALS = 87542.5144 EELEC = -1234332.7027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 45540.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702996.5164 EKtot = 193749.4902 EPtot = -896746.0066 BOND = 9881.9676 ANGLE = 26479.0410 DIHED = 38008.3904 1-4 NB = 12591.0001 1-4 EEL = 163257.0511 VDWAALS = 88210.1675 EELEC = -1235173.6243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 45541.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702995.2108 EKtot = 193464.6976 EPtot = -896459.9084 BOND = 10036.8479 ANGLE = 26196.9425 DIHED = 37957.8547 1-4 NB = 12629.3330 1-4 EEL = 163220.2579 VDWAALS = 88546.0863 EELEC = -1235047.2307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 45542.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -703001.5909 EKtot = 193627.5736 EPtot = -896629.1645 BOND = 9715.5094 ANGLE = 26264.1752 DIHED = 38039.2435 1-4 NB = 12676.7660 1-4 EEL = 163449.6133 VDWAALS = 87161.4532 EELEC = -1233935.9251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 45543.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -702999.6914 EKtot = 193992.1279 EPtot = -896991.8193 BOND = 9774.6466 ANGLE = 26131.8333 DIHED = 37927.4799 1-4 NB = 12635.1131 1-4 EEL = 163267.6270 VDWAALS = 88124.2940 EELEC = -1234852.8132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 45544.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702994.8956 EKtot = 193467.4960 EPtot = -896462.3915 BOND = 10021.9947 ANGLE = 26148.9864 DIHED = 38030.5286 1-4 NB = 12555.8368 1-4 EEL = 163155.0549 VDWAALS = 88628.6078 EELEC = -1235003.4007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 45545.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -702994.5488 EKtot = 193402.4877 EPtot = -896397.0365 BOND = 9871.1002 ANGLE = 26228.5987 DIHED = 38131.9895 1-4 NB = 12596.8591 1-4 EEL = 163267.7281 VDWAALS = 87371.4094 EELEC = -1233864.7216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 45546.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702994.8116 EKtot = 193936.7122 EPtot = -896931.5238 BOND = 9888.4574 ANGLE = 26290.1087 DIHED = 37987.7393 1-4 NB = 12682.4147 1-4 EEL = 163341.0260 VDWAALS = 88206.4004 EELEC = -1235327.6703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 45547.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702998.6493 EKtot = 193839.3003 EPtot = -896837.9495 BOND = 9975.0215 ANGLE = 26188.8127 DIHED = 37963.7645 1-4 NB = 12513.1548 1-4 EEL = 163233.2293 VDWAALS = 88383.7759 EELEC = -1235095.7081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 45548.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -702998.4528 EKtot = 194186.3053 EPtot = -897184.7581 BOND = 9860.7910 ANGLE = 26283.2766 DIHED = 38030.7865 1-4 NB = 12593.3354 1-4 EEL = 163331.1630 VDWAALS = 87507.4368 EELEC = -1234791.5475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 45549.000 TEMP(K) = 304.04 PRESS = 0.0 Etot = -703001.6856 EKtot = 194298.6393 EPtot = -897300.3249 BOND = 9672.5369 ANGLE = 26287.5149 DIHED = 37982.7539 1-4 NB = 12636.9713 1-4 EEL = 163417.7959 VDWAALS = 88459.4613 EELEC = -1235757.3591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 45550.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702997.6734 EKtot = 193728.2735 EPtot = -896725.9469 BOND = 9929.2792 ANGLE = 26416.4338 DIHED = 38007.2230 1-4 NB = 12602.6780 1-4 EEL = 163288.7128 VDWAALS = 87725.5487 EELEC = -1234695.8224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 45551.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702994.7155 EKtot = 193585.7930 EPtot = -896580.5085 BOND = 9865.4761 ANGLE = 26352.9167 DIHED = 38091.2527 1-4 NB = 12620.4022 1-4 EEL = 163097.6026 VDWAALS = 88181.6635 EELEC = -1234789.8224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 45552.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -702994.3166 EKtot = 193406.6507 EPtot = -896400.9673 BOND = 9991.0854 ANGLE = 26222.4962 DIHED = 37971.8139 1-4 NB = 12640.7384 1-4 EEL = 163221.6169 VDWAALS = 88024.2781 EELEC = -1234472.9963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 45553.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -702999.3125 EKtot = 194221.4686 EPtot = -897220.7811 BOND = 9737.1146 ANGLE = 26300.4316 DIHED = 37978.5433 1-4 NB = 12668.4248 1-4 EEL = 163314.6629 VDWAALS = 87499.0493 EELEC = -1234719.0076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 45554.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -702992.1493 EKtot = 193385.4129 EPtot = -896377.5622 BOND = 10003.4991 ANGLE = 26434.6888 DIHED = 38086.8102 1-4 NB = 12509.1993 1-4 EEL = 163145.8351 VDWAALS = 88566.6309 EELEC = -1235124.2256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 45555.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702993.9479 EKtot = 193496.6160 EPtot = -896490.5639 BOND = 9866.2505 ANGLE = 26453.9106 DIHED = 38101.9593 1-4 NB = 12628.0362 1-4 EEL = 163295.7830 VDWAALS = 87644.0892 EELEC = -1234480.5927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 45556.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -702994.4632 EKtot = 193444.7377 EPtot = -896439.2009 BOND = 10010.3643 ANGLE = 26437.4187 DIHED = 38028.2618 1-4 NB = 12548.1484 1-4 EEL = 163023.8216 VDWAALS = 87837.2508 EELEC = -1234324.4665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 45557.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -702996.9373 EKtot = 193421.4895 EPtot = -896418.4268 BOND = 9940.9450 ANGLE = 26320.8386 DIHED = 38039.1442 1-4 NB = 12661.9458 1-4 EEL = 163237.5807 VDWAALS = 88038.6864 EELEC = -1234657.5675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 45558.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702997.7153 EKtot = 193516.5800 EPtot = -896514.2953 BOND = 9813.8823 ANGLE = 26269.2064 DIHED = 38107.2131 1-4 NB = 12615.7082 1-4 EEL = 163127.8610 VDWAALS = 87463.7247 EELEC = -1233911.8909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 45559.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -702991.1997 EKtot = 193393.5602 EPtot = -896384.7598 BOND = 9927.3803 ANGLE = 26419.2542 DIHED = 37979.9668 1-4 NB = 12682.5877 1-4 EEL = 163155.9957 VDWAALS = 88024.8156 EELEC = -1234574.7601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 45560.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -702993.8129 EKtot = 193961.3291 EPtot = -896955.1420 BOND = 9914.6821 ANGLE = 26286.4696 DIHED = 37996.3432 1-4 NB = 12661.3843 1-4 EEL = 163147.4391 VDWAALS = 87313.0259 EELEC = -1234274.4860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 45561.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702995.5371 EKtot = 193762.8099 EPtot = -896758.3469 BOND = 9906.1631 ANGLE = 26279.6263 DIHED = 37918.5859 1-4 NB = 12589.4437 1-4 EEL = 163273.3521 VDWAALS = 87487.8409 EELEC = -1234213.3590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 45562.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702995.8201 EKtot = 193771.3474 EPtot = -896767.1675 BOND = 9962.8921 ANGLE = 26067.9095 DIHED = 37891.1850 1-4 NB = 12708.4149 1-4 EEL = 163500.8949 VDWAALS = 87976.8851 EELEC = -1234875.3491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 45563.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702994.0671 EKtot = 193516.3596 EPtot = -896510.4267 BOND = 10094.9866 ANGLE = 26353.8958 DIHED = 38034.3739 1-4 NB = 12581.0647 1-4 EEL = 163234.6919 VDWAALS = 87718.0244 EELEC = -1234527.4641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 45564.000 TEMP(K) = 304.18 PRESS = 0.0 Etot = -702999.1038 EKtot = 194390.7299 EPtot = -897389.8337 BOND = 9807.8452 ANGLE = 26308.4375 DIHED = 37971.7504 1-4 NB = 12641.4972 1-4 EEL = 163375.8370 VDWAALS = 87763.9084 EELEC = -1235259.1093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 45565.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -702998.4016 EKtot = 194165.9452 EPtot = -897164.3468 BOND = 9924.4267 ANGLE = 26406.8717 DIHED = 38073.9251 1-4 NB = 12574.8250 1-4 EEL = 163105.1636 VDWAALS = 87957.1995 EELEC = -1235206.7583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 45566.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702998.9337 EKtot = 193610.2580 EPtot = -896609.1917 BOND = 9882.2081 ANGLE = 26404.1754 DIHED = 38061.3271 1-4 NB = 12629.4185 1-4 EEL = 163231.4410 VDWAALS = 87497.9938 EELEC = -1234315.7557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 45567.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702996.4890 EKtot = 193845.9906 EPtot = -896842.4795 BOND = 9887.0313 ANGLE = 26334.8302 DIHED = 37965.4116 1-4 NB = 12581.3612 1-4 EEL = 163039.9243 VDWAALS = 88406.9912 EELEC = -1235058.0293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 45568.000 TEMP(K) = 304.26 PRESS = 0.0 Etot = -702999.4342 EKtot = 194437.9599 EPtot = -897437.3941 BOND = 10016.5637 ANGLE = 26110.8012 DIHED = 38004.4588 1-4 NB = 12588.5490 1-4 EEL = 163231.2735 VDWAALS = 87705.3464 EELEC = -1235094.3867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 45569.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702994.6839 EKtot = 193537.7275 EPtot = -896532.4114 BOND = 9967.4773 ANGLE = 26314.4721 DIHED = 37943.5441 1-4 NB = 12672.8592 1-4 EEL = 162990.7023 VDWAALS = 88571.9034 EELEC = -1234993.3697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 45570.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702996.8404 EKtot = 193706.8960 EPtot = -896703.7364 BOND = 10073.1789 ANGLE = 26160.7481 DIHED = 37887.2170 1-4 NB = 12637.7500 1-4 EEL = 163306.8479 VDWAALS = 88093.7485 EELEC = -1234863.2268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 45571.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702996.5723 EKtot = 193578.5474 EPtot = -896575.1197 BOND = 9883.8248 ANGLE = 26296.4131 DIHED = 38047.9457 1-4 NB = 12676.9646 1-4 EEL = 163373.9279 VDWAALS = 87796.6308 EELEC = -1234650.8267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 45572.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -702996.8895 EKtot = 193427.1696 EPtot = -896424.0591 BOND = 9983.2067 ANGLE = 26274.8321 DIHED = 37980.7247 1-4 NB = 12613.7929 1-4 EEL = 163285.8208 VDWAALS = 87974.2542 EELEC = -1234536.6905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 45573.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -702998.9199 EKtot = 193322.9927 EPtot = -896321.9126 BOND = 9992.0155 ANGLE = 26527.3378 DIHED = 38009.3481 1-4 NB = 12555.6348 1-4 EEL = 162940.5245 VDWAALS = 87985.8575 EELEC = -1234332.6308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 45574.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -703002.0707 EKtot = 193980.5525 EPtot = -896982.6231 BOND = 9842.1974 ANGLE = 26118.8548 DIHED = 37988.3291 1-4 NB = 12734.9371 1-4 EEL = 163449.2034 VDWAALS = 87923.6145 EELEC = -1235039.7593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 45575.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -702997.5579 EKtot = 193389.7895 EPtot = -896387.3474 BOND = 9911.7801 ANGLE = 26152.3650 DIHED = 37999.8261 1-4 NB = 12574.9391 1-4 EEL = 163324.0928 VDWAALS = 88058.2694 EELEC = -1234408.6198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 45576.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702995.6295 EKtot = 193505.9936 EPtot = -896501.6231 BOND = 9866.8056 ANGLE = 26141.0030 DIHED = 38008.2109 1-4 NB = 12659.6969 1-4 EEL = 163182.9121 VDWAALS = 88268.0046 EELEC = -1234628.2563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 45577.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702996.7940 EKtot = 193742.4102 EPtot = -896739.2043 BOND = 9787.3191 ANGLE = 26389.2791 DIHED = 37955.3482 1-4 NB = 12668.1710 1-4 EEL = 163157.8714 VDWAALS = 88162.3171 EELEC = -1234859.5102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 45578.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -702994.1059 EKtot = 193319.4295 EPtot = -896313.5354 BOND = 9910.8282 ANGLE = 26477.5542 DIHED = 37987.0096 1-4 NB = 12574.3429 1-4 EEL = 163039.2823 VDWAALS = 88310.9546 EELEC = -1234613.5073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 45579.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702996.0452 EKtot = 193629.7307 EPtot = -896625.7759 BOND = 9815.0888 ANGLE = 26301.4340 DIHED = 37983.2976 1-4 NB = 12667.9465 1-4 EEL = 163357.3543 VDWAALS = 88226.9306 EELEC = -1234977.8278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 45580.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702997.3429 EKtot = 194053.2826 EPtot = -897050.6255 BOND = 9899.4449 ANGLE = 26224.3894 DIHED = 38067.3588 1-4 NB = 12731.3263 1-4 EEL = 163390.8421 VDWAALS = 87595.5121 EELEC = -1234959.4991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 45581.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -703000.0432 EKtot = 193432.9572 EPtot = -896433.0004 BOND = 9849.8782 ANGLE = 26220.6032 DIHED = 38000.2765 1-4 NB = 12735.2636 1-4 EEL = 163251.5947 VDWAALS = 87461.3148 EELEC = -1233951.9314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 45582.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -703002.1725 EKtot = 194023.0652 EPtot = -897025.2377 BOND = 9954.1437 ANGLE = 26102.7291 DIHED = 38030.4920 1-4 NB = 12671.8162 1-4 EEL = 163198.5459 VDWAALS = 86931.4273 EELEC = -1233914.3920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 45583.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702996.0674 EKtot = 193641.6624 EPtot = -896637.7297 BOND = 9847.3200 ANGLE = 26248.5293 DIHED = 38056.4970 1-4 NB = 12573.4871 1-4 EEL = 163054.1562 VDWAALS = 88079.5377 EELEC = -1234497.2571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 45584.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702998.3372 EKtot = 193715.3930 EPtot = -896713.7302 BOND = 9757.3517 ANGLE = 26038.5006 DIHED = 38017.4301 1-4 NB = 12610.9873 1-4 EEL = 163402.6567 VDWAALS = 87349.8766 EELEC = -1233890.5332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 45585.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -702995.6911 EKtot = 193949.5645 EPtot = -896945.2556 BOND = 9883.8561 ANGLE = 26115.9122 DIHED = 38005.1156 1-4 NB = 12678.2760 1-4 EEL = 163496.4947 VDWAALS = 88014.2525 EELEC = -1235139.1627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 45586.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702993.4861 EKtot = 193833.9356 EPtot = -896827.4217 BOND = 9909.3280 ANGLE = 26249.5529 DIHED = 37863.3147 1-4 NB = 12607.8336 1-4 EEL = 163285.1266 VDWAALS = 87136.5935 EELEC = -1233879.1710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 45587.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702996.6993 EKtot = 193844.1119 EPtot = -896840.8113 BOND = 9957.5685 ANGLE = 26040.4061 DIHED = 37996.1596 1-4 NB = 12723.3072 1-4 EEL = 163242.4372 VDWAALS = 87881.0222 EELEC = -1234681.7120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 45588.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702991.3038 EKtot = 193748.3176 EPtot = -896739.6214 BOND = 9995.2924 ANGLE = 26179.1859 DIHED = 37985.8737 1-4 NB = 12695.6609 1-4 EEL = 163265.3459 VDWAALS = 87642.2050 EELEC = -1234503.1853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 45589.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702997.3608 EKtot = 193966.7119 EPtot = -896964.0727 BOND = 9904.5402 ANGLE = 26142.3874 DIHED = 37993.1225 1-4 NB = 12631.8512 1-4 EEL = 163142.9378 VDWAALS = 88658.8657 EELEC = -1235437.7776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 45590.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702997.1729 EKtot = 193658.0014 EPtot = -896655.1743 BOND = 9874.9773 ANGLE = 26410.4582 DIHED = 37992.2594 1-4 NB = 12591.7173 1-4 EEL = 163219.2747 VDWAALS = 88462.2854 EELEC = -1235206.1465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 45591.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702993.1764 EKtot = 193618.0777 EPtot = -896611.2542 BOND = 9943.4028 ANGLE = 26262.5839 DIHED = 38003.5240 1-4 NB = 12632.0498 1-4 EEL = 163025.5975 VDWAALS = 87921.2517 EELEC = -1234399.6638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 45592.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702992.4453 EKtot = 193818.6172 EPtot = -896811.0625 BOND = 9928.1561 ANGLE = 26262.6889 DIHED = 38126.3137 1-4 NB = 12700.9328 1-4 EEL = 163247.4830 VDWAALS = 88384.6082 EELEC = -1235461.2452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 45593.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -702995.3054 EKtot = 193332.5416 EPtot = -896327.8470 BOND = 9906.0135 ANGLE = 26142.5694 DIHED = 38014.0747 1-4 NB = 12680.3636 1-4 EEL = 163207.0623 VDWAALS = 87537.9882 EELEC = -1233815.9187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 45594.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -702996.7034 EKtot = 193295.6636 EPtot = -896292.3670 BOND = 10038.3503 ANGLE = 26178.2427 DIHED = 38093.2905 1-4 NB = 12545.9834 1-4 EEL = 163016.0757 VDWAALS = 87821.0809 EELEC = -1233985.3906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 45595.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702995.9713 EKtot = 193472.3878 EPtot = -896468.3591 BOND = 9972.5726 ANGLE = 26060.6576 DIHED = 38007.5867 1-4 NB = 12607.0099 1-4 EEL = 163186.7388 VDWAALS = 88387.3859 EELEC = -1234690.3106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 45596.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702992.3689 EKtot = 193968.8823 EPtot = -896961.2512 BOND = 9979.7429 ANGLE = 26049.9557 DIHED = 37911.2729 1-4 NB = 12672.6324 1-4 EEL = 163144.1453 VDWAALS = 87735.5455 EELEC = -1234454.5458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 45597.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702992.0526 EKtot = 193468.0374 EPtot = -896460.0900 BOND = 9917.0804 ANGLE = 25977.3100 DIHED = 38021.5808 1-4 NB = 12675.7362 1-4 EEL = 163265.8510 VDWAALS = 87492.1689 EELEC = -1233809.8175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 45598.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -702996.2459 EKtot = 194146.0836 EPtot = -897142.3295 BOND = 9740.7239 ANGLE = 26189.1500 DIHED = 38058.6403 1-4 NB = 12742.7811 1-4 EEL = 163162.5987 VDWAALS = 88290.0050 EELEC = -1235326.2287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 45599.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702992.7567 EKtot = 193591.6848 EPtot = -896584.4416 BOND = 9881.3446 ANGLE = 26273.5517 DIHED = 37948.1807 1-4 NB = 12618.7050 1-4 EEL = 163204.4762 VDWAALS = 88129.6980 EELEC = -1234640.3977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 45600.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702997.2400 EKtot = 193556.7566 EPtot = -896553.9966 BOND = 9893.8202 ANGLE = 26225.1550 DIHED = 38083.6840 1-4 NB = 12617.4381 1-4 EEL = 163280.2182 VDWAALS = 87671.6153 EELEC = -1234325.9274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 45601.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702994.1697 EKtot = 193923.7752 EPtot = -896917.9449 BOND = 9774.1389 ANGLE = 26239.8889 DIHED = 38038.4743 1-4 NB = 12707.1419 1-4 EEL = 163150.8831 VDWAALS = 87256.8817 EELEC = -1234085.3537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 45602.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -702994.3638 EKtot = 194126.7216 EPtot = -897121.0854 BOND = 9831.0416 ANGLE = 26412.1837 DIHED = 38045.6599 1-4 NB = 12652.3562 1-4 EEL = 163226.9963 VDWAALS = 87814.2770 EELEC = -1235103.6000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 45603.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702997.4084 EKtot = 193652.6102 EPtot = -896650.0186 BOND = 9809.6441 ANGLE = 26417.2378 DIHED = 38078.5182 1-4 NB = 12668.3618 1-4 EEL = 163294.1979 VDWAALS = 87497.2279 EELEC = -1234415.2064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 45604.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702996.9253 EKtot = 194050.8843 EPtot = -897047.8096 BOND = 9892.2574 ANGLE = 26117.5739 DIHED = 38074.4180 1-4 NB = 12633.4806 1-4 EEL = 163099.8908 VDWAALS = 88090.3751 EELEC = -1234955.8054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 45605.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -702989.9137 EKtot = 193521.2295 EPtot = -896511.1432 BOND = 10127.6078 ANGLE = 26417.1708 DIHED = 38002.2929 1-4 NB = 12645.9353 1-4 EEL = 163235.8419 VDWAALS = 87846.8733 EELEC = -1234786.8652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 45606.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702994.3522 EKtot = 193583.2885 EPtot = -896577.6407 BOND = 9974.9988 ANGLE = 26256.9610 DIHED = 38104.0252 1-4 NB = 12628.9895 1-4 EEL = 163087.1463 VDWAALS = 87523.7430 EELEC = -1234153.5045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 45607.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -702996.1275 EKtot = 193241.3575 EPtot = -896237.4850 BOND = 9884.3517 ANGLE = 26384.0943 DIHED = 37997.3111 1-4 NB = 12538.2726 1-4 EEL = 163185.2300 VDWAALS = 87903.4448 EELEC = -1234130.1896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 45608.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -702996.7826 EKtot = 194185.1678 EPtot = -897181.9504 BOND = 9857.3138 ANGLE = 26246.9532 DIHED = 38066.4402 1-4 NB = 12571.8828 1-4 EEL = 163288.4009 VDWAALS = 88887.6216 EELEC = -1236100.5629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 45609.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702996.9302 EKtot = 193804.3516 EPtot = -896801.2818 BOND = 9934.4327 ANGLE = 26211.9083 DIHED = 37997.3672 1-4 NB = 12714.2248 1-4 EEL = 163246.7800 VDWAALS = 87476.7256 EELEC = -1234382.7205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 45610.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702993.5979 EKtot = 193560.9168 EPtot = -896554.5147 BOND = 9983.4805 ANGLE = 26146.7424 DIHED = 37981.6385 1-4 NB = 12682.4545 1-4 EEL = 163249.0519 VDWAALS = 88067.8763 EELEC = -1234665.7588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 45611.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702992.2620 EKtot = 193454.4842 EPtot = -896446.7461 BOND = 9937.4968 ANGLE = 26240.5981 DIHED = 37971.5115 1-4 NB = 12662.1513 1-4 EEL = 163165.4823 VDWAALS = 87868.8989 EELEC = -1234292.8851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 45612.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -702994.3349 EKtot = 194094.1082 EPtot = -897088.4431 BOND = 10013.1217 ANGLE = 26451.6239 DIHED = 38101.0926 1-4 NB = 12609.3163 1-4 EEL = 163000.9937 VDWAALS = 88971.6351 EELEC = -1236236.2264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 45613.000 TEMP(K) = 304.04 PRESS = 0.0 Etot = -703001.4008 EKtot = 194297.8634 EPtot = -897299.2642 BOND = 9900.0206 ANGLE = 26118.2017 DIHED = 38012.7241 1-4 NB = 12593.8382 1-4 EEL = 163217.9974 VDWAALS = 87605.2149 EELEC = -1234747.2612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 45614.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702997.4116 EKtot = 193852.5809 EPtot = -896849.9924 BOND = 9907.2749 ANGLE = 26081.6163 DIHED = 37996.7392 1-4 NB = 12667.5219 1-4 EEL = 163284.5981 VDWAALS = 89172.6620 EELEC = -1235960.4049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 45615.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -702994.6024 EKtot = 194043.9963 EPtot = -897038.5987 BOND = 9979.6665 ANGLE = 26133.1974 DIHED = 38072.3735 1-4 NB = 12661.6538 1-4 EEL = 163082.8052 VDWAALS = 88457.5130 EELEC = -1235425.8081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 45616.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702994.3285 EKtot = 193784.1712 EPtot = -896778.4997 BOND = 10044.3861 ANGLE = 26032.2348 DIHED = 38076.3816 1-4 NB = 12626.8053 1-4 EEL = 163240.5233 VDWAALS = 87841.1112 EELEC = -1234639.9420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 45617.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702990.6270 EKtot = 193570.4026 EPtot = -896561.0296 BOND = 10013.0598 ANGLE = 26263.0942 DIHED = 37936.2014 1-4 NB = 12640.8744 1-4 EEL = 163119.6101 VDWAALS = 88055.8399 EELEC = -1234589.7094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 45618.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -702992.4442 EKtot = 193301.8047 EPtot = -896294.2489 BOND = 10037.9898 ANGLE = 26149.1857 DIHED = 37989.5676 1-4 NB = 12591.9799 1-4 EEL = 163228.6969 VDWAALS = 87655.2000 EELEC = -1233946.8687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 45619.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702992.6400 EKtot = 193551.3606 EPtot = -896544.0007 BOND = 10024.9865 ANGLE = 26359.6543 DIHED = 37972.6996 1-4 NB = 12563.5034 1-4 EEL = 162910.6739 VDWAALS = 88064.3529 EELEC = -1234439.8712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8281E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 45620.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702992.3736 EKtot = 193940.3487 EPtot = -896932.7223 BOND = 10088.5622 ANGLE = 26295.9692 DIHED = 37968.0093 1-4 NB = 12562.7606 1-4 EEL = 163024.6711 VDWAALS = 88290.2203 EELEC = -1235162.9150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 45621.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702997.3832 EKtot = 193687.0128 EPtot = -896684.3959 BOND = 9885.2612 ANGLE = 26235.0991 DIHED = 38053.3358 1-4 NB = 12633.2349 1-4 EEL = 163134.3913 VDWAALS = 87972.2946 EELEC = -1234598.0128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 45622.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702994.7405 EKtot = 193752.6870 EPtot = -896747.4276 BOND = 9922.9765 ANGLE = 26248.9379 DIHED = 38017.7674 1-4 NB = 12577.0434 1-4 EEL = 163049.2225 VDWAALS = 87257.2731 EELEC = -1233820.6483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 45623.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702996.5030 EKtot = 193742.6193 EPtot = -896739.1223 BOND = 9816.6641 ANGLE = 26264.5786 DIHED = 37995.6413 1-4 NB = 12649.2382 1-4 EEL = 163112.3132 VDWAALS = 87426.1983 EELEC = -1234003.7560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 45624.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -702996.0451 EKtot = 194107.9912 EPtot = -897104.0363 BOND = 9858.7784 ANGLE = 26095.0799 DIHED = 37966.6404 1-4 NB = 12608.3543 1-4 EEL = 163166.2000 VDWAALS = 88692.0740 EELEC = -1235491.1633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 45625.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702996.0347 EKtot = 193727.2692 EPtot = -896723.3039 BOND = 9871.5254 ANGLE = 26307.2739 DIHED = 37923.1382 1-4 NB = 12574.4188 1-4 EEL = 162951.6216 VDWAALS = 88231.1831 EELEC = -1234582.4649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 45626.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702994.0772 EKtot = 193566.6195 EPtot = -896560.6967 BOND = 9884.5806 ANGLE = 26250.4651 DIHED = 37954.9947 1-4 NB = 12638.8751 1-4 EEL = 163265.6779 VDWAALS = 87828.5602 EELEC = -1234383.8504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 45627.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -702999.8616 EKtot = 194084.4765 EPtot = -897084.3381 BOND = 9872.6687 ANGLE = 25921.5958 DIHED = 37928.4649 1-4 NB = 12616.6034 1-4 EEL = 163203.7646 VDWAALS = 88189.3333 EELEC = -1234816.7689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 45628.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702994.2183 EKtot = 193736.4807 EPtot = -896730.6989 BOND = 9940.1911 ANGLE = 26183.4792 DIHED = 37965.2099 1-4 NB = 12679.6942 1-4 EEL = 163185.9284 VDWAALS = 87851.5725 EELEC = -1234536.7742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 45629.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702993.1535 EKtot = 193467.2215 EPtot = -896460.3750 BOND = 9994.5678 ANGLE = 26156.5539 DIHED = 37945.6301 1-4 NB = 12621.4582 1-4 EEL = 163059.0282 VDWAALS = 88457.1557 EELEC = -1234694.7690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 45630.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702993.4794 EKtot = 193885.6246 EPtot = -896879.1041 BOND = 9888.6074 ANGLE = 26189.8430 DIHED = 37955.1634 1-4 NB = 12576.5110 1-4 EEL = 163224.7780 VDWAALS = 89449.2365 EELEC = -1236163.2434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 45631.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702990.6023 EKtot = 193589.3486 EPtot = -896579.9509 BOND = 9954.4825 ANGLE = 26305.9322 DIHED = 37853.5505 1-4 NB = 12593.4691 1-4 EEL = 163063.0708 VDWAALS = 88172.5218 EELEC = -1234522.9779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 45632.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -702997.3548 EKtot = 193329.3858 EPtot = -896326.7405 BOND = 10090.7317 ANGLE = 26219.5192 DIHED = 38104.7672 1-4 NB = 12558.2334 1-4 EEL = 163066.3266 VDWAALS = 87457.1646 EELEC = -1233823.4833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 45633.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702994.6522 EKtot = 193861.7242 EPtot = -896856.3764 BOND = 9986.1246 ANGLE = 26247.8462 DIHED = 37959.3427 1-4 NB = 12656.9568 1-4 EEL = 163213.4578 VDWAALS = 88259.8258 EELEC = -1235179.9302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 45634.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702993.2873 EKtot = 193713.8952 EPtot = -896707.1825 BOND = 9969.0627 ANGLE = 26346.7916 DIHED = 38051.0908 1-4 NB = 12517.8440 1-4 EEL = 163057.8430 VDWAALS = 87701.9627 EELEC = -1234351.7773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 45635.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702992.3767 EKtot = 193631.9842 EPtot = -896624.3610 BOND = 9946.2671 ANGLE = 26354.9707 DIHED = 38101.4162 1-4 NB = 12597.1499 1-4 EEL = 163159.1158 VDWAALS = 88486.7775 EELEC = -1235270.0582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 45636.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -702996.5129 EKtot = 194231.1320 EPtot = -897227.6450 BOND = 10031.3794 ANGLE = 26283.6731 DIHED = 37942.9322 1-4 NB = 12621.9594 1-4 EEL = 163092.4297 VDWAALS = 88479.9566 EELEC = -1235679.9753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 45637.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702992.2213 EKtot = 193772.8953 EPtot = -896765.1166 BOND = 9983.4471 ANGLE = 26345.9872 DIHED = 38026.3282 1-4 NB = 12538.7576 1-4 EEL = 162991.2299 VDWAALS = 88133.8793 EELEC = -1234784.7459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 45638.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702993.6698 EKtot = 193845.4771 EPtot = -896839.1469 BOND = 10151.6671 ANGLE = 26230.6963 DIHED = 37995.2279 1-4 NB = 12566.1850 1-4 EEL = 163160.5864 VDWAALS = 87840.7318 EELEC = -1234784.2414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 45639.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -702996.2764 EKtot = 194002.8465 EPtot = -896999.1229 BOND = 10150.4661 ANGLE = 26344.4484 DIHED = 37939.0897 1-4 NB = 12551.9471 1-4 EEL = 163107.3060 VDWAALS = 88233.9111 EELEC = -1235326.2913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 45640.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702996.7691 EKtot = 193870.6292 EPtot = -896867.3983 BOND = 9873.9119 ANGLE = 26373.9085 DIHED = 37998.6805 1-4 NB = 12595.0086 1-4 EEL = 163210.0953 VDWAALS = 87621.0383 EELEC = -1234540.0415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 45641.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702994.6405 EKtot = 193497.7711 EPtot = -896492.4117 BOND = 9972.5832 ANGLE = 26247.5060 DIHED = 38063.9849 1-4 NB = 12606.1903 1-4 EEL = 163036.8042 VDWAALS = 88042.1265 EELEC = -1234461.6067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 45642.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702995.0903 EKtot = 193849.1927 EPtot = -896844.2830 BOND = 9924.0872 ANGLE = 26504.9342 DIHED = 38017.3562 1-4 NB = 12689.7202 1-4 EEL = 163291.5447 VDWAALS = 87715.9503 EELEC = -1234987.8759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 45643.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702994.6998 EKtot = 193930.5642 EPtot = -896925.2640 BOND = 9988.7953 ANGLE = 26071.1135 DIHED = 37949.0563 1-4 NB = 12618.9248 1-4 EEL = 163130.9043 VDWAALS = 88036.3830 EELEC = -1234720.4412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 45644.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702992.2153 EKtot = 193559.5838 EPtot = -896551.7991 BOND = 9990.7931 ANGLE = 26542.5840 DIHED = 38017.8759 1-4 NB = 12561.5364 1-4 EEL = 163138.8978 VDWAALS = 87943.9875 EELEC = -1234747.4738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 45645.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702998.6193 EKtot = 193710.9798 EPtot = -896709.5991 BOND = 10047.4452 ANGLE = 26231.1577 DIHED = 38082.5040 1-4 NB = 12590.8914 1-4 EEL = 163190.5628 VDWAALS = 88418.9921 EELEC = -1235271.1522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 45646.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702999.0033 EKtot = 193927.2065 EPtot = -896926.2098 BOND = 9996.2117 ANGLE = 26364.4286 DIHED = 37931.8006 1-4 NB = 12561.2470 1-4 EEL = 163113.9512 VDWAALS = 87761.8140 EELEC = -1234655.6629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 45647.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702994.8801 EKtot = 193537.1489 EPtot = -896532.0290 BOND = 9921.2481 ANGLE = 26416.5469 DIHED = 38013.6145 1-4 NB = 12660.0576 1-4 EEL = 163281.2848 VDWAALS = 87674.1354 EELEC = -1234498.9163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 45648.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702995.2508 EKtot = 193884.8443 EPtot = -896880.0951 BOND = 10075.8915 ANGLE = 26130.0944 DIHED = 37986.4665 1-4 NB = 12626.4365 1-4 EEL = 163069.3481 VDWAALS = 88515.3153 EELEC = -1235283.6474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 45649.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702992.7012 EKtot = 193633.3354 EPtot = -896626.0366 BOND = 10002.5634 ANGLE = 26248.2973 DIHED = 38053.3440 1-4 NB = 12650.3069 1-4 EEL = 163176.5777 VDWAALS = 88319.3325 EELEC = -1235076.4583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 45650.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -702993.0891 EKtot = 193431.5078 EPtot = -896424.5969 BOND = 9881.4981 ANGLE = 26485.5289 DIHED = 37952.6244 1-4 NB = 12555.7278 1-4 EEL = 163232.7745 VDWAALS = 88504.3060 EELEC = -1235037.0566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 45651.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702998.3701 EKtot = 193736.6565 EPtot = -896735.0267 BOND = 9806.0767 ANGLE = 26339.1656 DIHED = 38063.3507 1-4 NB = 12622.8156 1-4 EEL = 163169.4348 VDWAALS = 88632.1343 EELEC = -1235368.0044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 45652.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702993.9677 EKtot = 193886.0083 EPtot = -896879.9760 BOND = 10075.0554 ANGLE = 26363.1286 DIHED = 38039.0892 1-4 NB = 12599.7239 1-4 EEL = 163405.5221 VDWAALS = 88151.9415 EELEC = -1235514.4367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 45653.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702997.9474 EKtot = 193680.8135 EPtot = -896678.7609 BOND = 9903.7699 ANGLE = 26315.0809 DIHED = 38141.6488 1-4 NB = 12571.6461 1-4 EEL = 163278.4844 VDWAALS = 87893.3861 EELEC = -1234782.7771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 45654.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -702994.5614 EKtot = 193297.7314 EPtot = -896292.2928 BOND = 9934.8407 ANGLE = 26175.9275 DIHED = 38002.8975 1-4 NB = 12631.0651 1-4 EEL = 163289.6665 VDWAALS = 87566.7644 EELEC = -1233893.4545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 45655.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702994.1008 EKtot = 193661.8757 EPtot = -896655.9764 BOND = 9947.9885 ANGLE = 26443.4992 DIHED = 38009.3775 1-4 NB = 12607.2687 1-4 EEL = 163291.4367 VDWAALS = 88342.4535 EELEC = -1235298.0006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 45656.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702995.8684 EKtot = 193652.1498 EPtot = -896648.0182 BOND = 9869.5296 ANGLE = 26208.5258 DIHED = 38044.2445 1-4 NB = 12680.2729 1-4 EEL = 163321.0310 VDWAALS = 87638.3166 EELEC = -1234409.9386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 45657.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702997.1566 EKtot = 193984.1299 EPtot = -896981.2865 BOND = 10011.0473 ANGLE = 26102.6404 DIHED = 38003.9408 1-4 NB = 12649.5226 1-4 EEL = 163243.0932 VDWAALS = 87887.2739 EELEC = -1234878.8047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 45658.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702996.3985 EKtot = 193831.0255 EPtot = -896827.4240 BOND = 9837.2706 ANGLE = 26310.1459 DIHED = 38003.0868 1-4 NB = 12619.2052 1-4 EEL = 163131.8937 VDWAALS = 88135.8329 EELEC = -1234864.8592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 45659.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702996.5606 EKtot = 193629.1776 EPtot = -896625.7382 BOND = 9974.5859 ANGLE = 26298.8700 DIHED = 38003.7342 1-4 NB = 12622.0492 1-4 EEL = 163247.9098 VDWAALS = 88350.1980 EELEC = -1235123.0852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 45660.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -702995.8534 EKtot = 194111.3494 EPtot = -897107.2028 BOND = 9894.6452 ANGLE = 26251.0713 DIHED = 37961.5415 1-4 NB = 12719.7368 1-4 EEL = 163212.5759 VDWAALS = 88104.4131 EELEC = -1235251.1865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 45661.000 TEMP(K) = 304.40 PRESS = 0.0 Etot = -702992.2227 EKtot = 194529.0969 EPtot = -897521.3197 BOND = 9836.0197 ANGLE = 26333.5101 DIHED = 38006.8545 1-4 NB = 12644.0592 1-4 EEL = 163363.4691 VDWAALS = 88829.1479 EELEC = -1236534.3802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 45662.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702997.3800 EKtot = 193790.5082 EPtot = -896787.8882 BOND = 9859.0514 ANGLE = 26280.8796 DIHED = 37955.8232 1-4 NB = 12617.7185 1-4 EEL = 163385.0985 VDWAALS = 88848.3998 EELEC = -1235734.8592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 45663.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -702995.1333 EKtot = 193272.3182 EPtot = -896267.4515 BOND = 9875.5291 ANGLE = 26318.7196 DIHED = 38022.8631 1-4 NB = 12730.3528 1-4 EEL = 163128.0075 VDWAALS = 88499.9661 EELEC = -1234842.8895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 45664.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702995.7716 EKtot = 193654.7875 EPtot = -896650.5590 BOND = 9966.6022 ANGLE = 26272.6503 DIHED = 38052.0065 1-4 NB = 12627.0996 1-4 EEL = 163272.8700 VDWAALS = 87055.5578 EELEC = -1233897.3455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 45665.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -702995.3056 EKtot = 193353.6813 EPtot = -896348.9870 BOND = 10007.3044 ANGLE = 26377.2138 DIHED = 37969.8890 1-4 NB = 12617.9811 1-4 EEL = 163290.7586 VDWAALS = 87720.7925 EELEC = -1234332.9262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 45666.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702994.4648 EKtot = 193912.5029 EPtot = -896906.9678 BOND = 9943.4534 ANGLE = 26374.2304 DIHED = 38055.3037 1-4 NB = 12608.7802 1-4 EEL = 163130.2211 VDWAALS = 88165.1852 EELEC = -1235184.1418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 45667.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702994.0024 EKtot = 193672.1947 EPtot = -896666.1971 BOND = 9986.1943 ANGLE = 26244.6482 DIHED = 38049.9057 1-4 NB = 12574.7788 1-4 EEL = 163160.0053 VDWAALS = 87747.7843 EELEC = -1234429.5138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 45668.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702994.3092 EKtot = 193565.6668 EPtot = -896559.9760 BOND = 10048.1162 ANGLE = 26335.4091 DIHED = 37947.2355 1-4 NB = 12571.8384 1-4 EEL = 163078.8120 VDWAALS = 87955.8809 EELEC = -1234497.2681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 45669.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702993.1476 EKtot = 193845.9114 EPtot = -896839.0590 BOND = 9969.4896 ANGLE = 26266.7610 DIHED = 37905.4354 1-4 NB = 12696.8380 1-4 EEL = 163197.5101 VDWAALS = 88690.4436 EELEC = -1235565.5366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 45670.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702996.5059 EKtot = 193736.2950 EPtot = -896732.8009 BOND = 9774.6238 ANGLE = 26218.5764 DIHED = 38015.5835 1-4 NB = 12624.9372 1-4 EEL = 163316.7143 VDWAALS = 87552.5328 EELEC = -1234235.7688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 45671.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702993.6154 EKtot = 193587.7348 EPtot = -896581.3501 BOND = 10025.1471 ANGLE = 26117.8000 DIHED = 37948.1364 1-4 NB = 12650.7931 1-4 EEL = 163202.4050 VDWAALS = 87666.9838 EELEC = -1234192.6156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 45672.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -702994.7292 EKtot = 194151.9501 EPtot = -897146.6793 BOND = 10021.9711 ANGLE = 25948.0056 DIHED = 37961.8601 1-4 NB = 12598.2256 1-4 EEL = 163223.8091 VDWAALS = 88444.5373 EELEC = -1235345.0880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 45673.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702995.0335 EKtot = 193538.6525 EPtot = -896533.6861 BOND = 10035.8486 ANGLE = 26092.7193 DIHED = 38028.3599 1-4 NB = 12618.9037 1-4 EEL = 163169.7485 VDWAALS = 86884.3768 EELEC = -1233363.6428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 45674.000 TEMP(K) = 304.35 PRESS = 0.0 Etot = -702998.4743 EKtot = 194501.0662 EPtot = -897499.5405 BOND = 9772.8952 ANGLE = 26247.4611 DIHED = 38065.0769 1-4 NB = 12564.1354 1-4 EEL = 163355.7116 VDWAALS = 88162.7720 EELEC = -1235667.5926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 45675.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702995.6140 EKtot = 193683.4016 EPtot = -896679.0156 BOND = 9826.9574 ANGLE = 26434.2239 DIHED = 38043.1316 1-4 NB = 12626.1579 1-4 EEL = 163286.8174 VDWAALS = 87854.7724 EELEC = -1234751.0762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 45676.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702996.1016 EKtot = 193622.8969 EPtot = -896618.9985 BOND = 9867.7852 ANGLE = 26399.5694 DIHED = 37979.1537 1-4 NB = 12538.1854 1-4 EEL = 163207.5615 VDWAALS = 87452.7434 EELEC = -1234063.9971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 45677.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702993.5866 EKtot = 193636.5507 EPtot = -896630.1373 BOND = 10134.3047 ANGLE = 26287.8711 DIHED = 37966.9055 1-4 NB = 12617.6368 1-4 EEL = 163068.1178 VDWAALS = 88370.0949 EELEC = -1235075.0682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 45678.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -702995.8154 EKtot = 193948.5835 EPtot = -896944.3989 BOND = 9941.5496 ANGLE = 26186.8450 DIHED = 37930.5605 1-4 NB = 12650.6636 1-4 EEL = 163259.5062 VDWAALS = 88257.7403 EELEC = -1235171.2641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 45679.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702996.9606 EKtot = 193592.4538 EPtot = -896589.4144 BOND = 9941.8297 ANGLE = 26287.1956 DIHED = 37917.8822 1-4 NB = 12625.9214 1-4 EEL = 163026.0410 VDWAALS = 87822.8105 EELEC = -1234211.0946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 45680.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702995.9571 EKtot = 193687.0235 EPtot = -896682.9806 BOND = 9798.9465 ANGLE = 26443.6677 DIHED = 38049.2815 1-4 NB = 12660.2312 1-4 EEL = 163274.7478 VDWAALS = 87543.6022 EELEC = -1234453.4575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 45681.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702996.8789 EKtot = 193687.2784 EPtot = -896684.1573 BOND = 9869.2741 ANGLE = 26266.4351 DIHED = 38035.6443 1-4 NB = 12640.2277 1-4 EEL = 163145.0518 VDWAALS = 88027.8576 EELEC = -1234668.6480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 45682.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702997.6213 EKtot = 193636.2727 EPtot = -896633.8941 BOND = 9922.3683 ANGLE = 26034.9662 DIHED = 38106.9984 1-4 NB = 12650.3240 1-4 EEL = 163252.5949 VDWAALS = 87970.9979 EELEC = -1234572.1437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 45683.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702996.2549 EKtot = 193805.4764 EPtot = -896801.7313 BOND = 9943.8623 ANGLE = 26149.8197 DIHED = 38044.2335 1-4 NB = 12677.8411 1-4 EEL = 163152.5622 VDWAALS = 88092.3508 EELEC = -1234862.4010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 45684.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -702996.6247 EKtot = 193994.8914 EPtot = -896991.5161 BOND = 10004.9746 ANGLE = 26329.6796 DIHED = 38082.9726 1-4 NB = 12621.2190 1-4 EEL = 163196.8434 VDWAALS = 87553.8503 EELEC = -1234781.0556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 45685.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -702993.0178 EKtot = 194155.0933 EPtot = -897148.1111 BOND = 10083.5613 ANGLE = 26167.0111 DIHED = 38047.1567 1-4 NB = 12572.2412 1-4 EEL = 163197.6512 VDWAALS = 88620.0314 EELEC = -1235835.7640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 45686.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702994.5911 EKtot = 193856.0939 EPtot = -896850.6850 BOND = 9886.6790 ANGLE = 26225.1732 DIHED = 38016.5508 1-4 NB = 12509.7199 1-4 EEL = 163044.0285 VDWAALS = 87202.3228 EELEC = -1233735.1592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 45687.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702996.2124 EKtot = 193656.8325 EPtot = -896653.0448 BOND = 9955.7981 ANGLE = 26191.1046 DIHED = 38032.4180 1-4 NB = 12683.4364 1-4 EEL = 163301.1874 VDWAALS = 87951.0400 EELEC = -1234768.0294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 45688.000 TEMP(K) = 304.11 PRESS = 0.0 Etot = -702992.2780 EKtot = 194345.6516 EPtot = -897337.9297 BOND = 10010.0160 ANGLE = 26192.7723 DIHED = 38064.6564 1-4 NB = 12599.3461 1-4 EEL = 163062.9999 VDWAALS = 89034.6012 EELEC = -1236302.3216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 45689.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702999.6204 EKtot = 193811.9198 EPtot = -896811.5402 BOND = 9982.0960 ANGLE = 26233.7616 DIHED = 38005.1923 1-4 NB = 12627.7442 1-4 EEL = 163244.9902 VDWAALS = 88113.0951 EELEC = -1235018.4196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 45690.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702992.1222 EKtot = 193763.8415 EPtot = -896755.9637 BOND = 9979.1784 ANGLE = 26138.9648 DIHED = 37986.8855 1-4 NB = 12574.2088 1-4 EEL = 163146.5757 VDWAALS = 87279.5323 EELEC = -1233861.3093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 45691.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702994.1832 EKtot = 193614.9391 EPtot = -896609.1223 BOND = 9879.5243 ANGLE = 26627.1690 DIHED = 38081.8079 1-4 NB = 12584.7716 1-4 EEL = 163081.5975 VDWAALS = 87350.2364 EELEC = -1234214.2291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 45692.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702996.8183 EKtot = 193613.0517 EPtot = -896609.8701 BOND = 9894.8127 ANGLE = 26305.5215 DIHED = 38005.7987 1-4 NB = 12658.0246 1-4 EEL = 163213.1796 VDWAALS = 88209.6634 EELEC = -1234896.8705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 45693.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702995.1658 EKtot = 194060.4585 EPtot = -897055.6243 BOND = 9919.0456 ANGLE = 26233.2126 DIHED = 38063.8493 1-4 NB = 12661.1871 1-4 EEL = 163245.5559 VDWAALS = 88115.0089 EELEC = -1235293.4837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 45694.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702993.7684 EKtot = 193750.7610 EPtot = -896744.5294 BOND = 9949.7904 ANGLE = 26412.7119 DIHED = 37974.7827 1-4 NB = 12540.2357 1-4 EEL = 163073.6750 VDWAALS = 86850.8754 EELEC = -1233546.6006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 45695.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702990.7607 EKtot = 193436.0734 EPtot = -896426.8341 BOND = 9879.1274 ANGLE = 26417.4166 DIHED = 37983.4178 1-4 NB = 12548.9052 1-4 EEL = 163149.2993 VDWAALS = 87780.3538 EELEC = -1234185.3542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 45696.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702993.3273 EKtot = 193514.2852 EPtot = -896507.6125 BOND = 9808.4831 ANGLE = 26267.1731 DIHED = 37990.4571 1-4 NB = 12633.6493 1-4 EEL = 163222.7237 VDWAALS = 88175.5847 EELEC = -1234605.6834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 45697.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702993.9803 EKtot = 193595.0156 EPtot = -896588.9959 BOND = 9929.4342 ANGLE = 26162.8935 DIHED = 37985.6933 1-4 NB = 12605.2884 1-4 EEL = 163313.4250 VDWAALS = 88342.2164 EELEC = -1234927.9466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 45698.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -702995.7884 EKtot = 194134.3165 EPtot = -897130.1050 BOND = 9904.2569 ANGLE = 26133.7699 DIHED = 38009.8434 1-4 NB = 12625.9014 1-4 EEL = 163262.9951 VDWAALS = 88281.7886 EELEC = -1235348.6602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 45699.000 TEMP(K) = 303.95 PRESS = 0.0 Etot = -702995.8316 EKtot = 194243.2490 EPtot = -897239.0806 BOND = 9973.6826 ANGLE = 25929.9533 DIHED = 37991.3595 1-4 NB = 12634.5198 1-4 EEL = 163397.4570 VDWAALS = 87886.6794 EELEC = -1235052.7321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 45700.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702993.3754 EKtot = 193525.5076 EPtot = -896518.8830 BOND = 9990.6486 ANGLE = 26096.8034 DIHED = 38055.5361 1-4 NB = 12655.3934 1-4 EEL = 163142.7145 VDWAALS = 88210.5270 EELEC = -1234670.5059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 45701.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -702993.9119 EKtot = 193169.2050 EPtot = -896163.1170 BOND = 9784.0323 ANGLE = 26353.4246 DIHED = 38011.3565 1-4 NB = 12618.2595 1-4 EEL = 163126.4620 VDWAALS = 86846.4391 EELEC = -1232903.0910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 45702.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702996.9358 EKtot = 193638.7235 EPtot = -896635.6594 BOND = 9842.4516 ANGLE = 26172.7409 DIHED = 38066.4068 1-4 NB = 12652.0700 1-4 EEL = 163126.4097 VDWAALS = 87712.1055 EELEC = -1234207.8439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 45703.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -702994.0795 EKtot = 193336.1686 EPtot = -896330.2481 BOND = 9935.8462 ANGLE = 26313.3594 DIHED = 37850.0653 1-4 NB = 12578.3965 1-4 EEL = 162890.7825 VDWAALS = 87406.3252 EELEC = -1233305.0230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 45704.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702995.0714 EKtot = 193530.2720 EPtot = -896525.3434 BOND = 9748.3657 ANGLE = 26073.6536 DIHED = 37998.4701 1-4 NB = 12682.6741 1-4 EEL = 163226.0982 VDWAALS = 88333.7156 EELEC = -1234588.3207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 45705.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702994.0074 EKtot = 193645.3994 EPtot = -896639.4069 BOND = 9890.2695 ANGLE = 26299.3986 DIHED = 38053.9654 1-4 NB = 12653.1027 1-4 EEL = 163096.5944 VDWAALS = 88388.0660 EELEC = -1235020.8035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 45706.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702993.1279 EKtot = 193513.8163 EPtot = -896506.9443 BOND = 9836.7009 ANGLE = 26231.3643 DIHED = 37909.9883 1-4 NB = 12665.9031 1-4 EEL = 163127.7916 VDWAALS = 87812.1166 EELEC = -1234090.8090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 45707.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -702995.3795 EKtot = 194230.6704 EPtot = -897226.0499 BOND = 9884.2517 ANGLE = 26033.1919 DIHED = 38006.6621 1-4 NB = 12582.5904 1-4 EEL = 163152.0285 VDWAALS = 88633.5640 EELEC = -1235518.3385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 45708.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702996.2582 EKtot = 193750.6452 EPtot = -896746.9034 BOND = 9983.3848 ANGLE = 26267.1611 DIHED = 38045.3064 1-4 NB = 12613.3636 1-4 EEL = 163099.7224 VDWAALS = 88818.7159 EELEC = -1235574.5577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 45709.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702998.0902 EKtot = 193890.9523 EPtot = -896889.0425 BOND = 9921.3757 ANGLE = 26226.6369 DIHED = 37947.5330 1-4 NB = 12656.0489 1-4 EEL = 163083.6580 VDWAALS = 87514.3648 EELEC = -1234238.6599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 45710.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702996.0693 EKtot = 193902.7892 EPtot = -896898.8585 BOND = 9910.0647 ANGLE = 26064.7301 DIHED = 37980.1320 1-4 NB = 12623.1548 1-4 EEL = 163169.2101 VDWAALS = 88089.2429 EELEC = -1234735.3931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 45711.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702995.5256 EKtot = 193672.4799 EPtot = -896668.0055 BOND = 10001.2048 ANGLE = 26328.0905 DIHED = 38006.6664 1-4 NB = 12593.2389 1-4 EEL = 163091.0057 VDWAALS = 87461.8924 EELEC = -1234150.1041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 45712.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -702995.6167 EKtot = 194181.7313 EPtot = -897177.3480 BOND = 9881.3466 ANGLE = 26304.2434 DIHED = 37951.1659 1-4 NB = 12665.2604 1-4 EEL = 163097.1698 VDWAALS = 87694.0047 EELEC = -1234770.5388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 45713.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702996.4000 EKtot = 193803.5028 EPtot = -896799.9028 BOND = 9977.2117 ANGLE = 26249.2168 DIHED = 37969.8046 1-4 NB = 12643.0416 1-4 EEL = 162971.4658 VDWAALS = 87284.8152 EELEC = -1233895.4585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 45714.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702997.7539 EKtot = 193562.3617 EPtot = -896560.1155 BOND = 9895.5319 ANGLE = 26310.2195 DIHED = 37953.0745 1-4 NB = 12533.4240 1-4 EEL = 163202.4032 VDWAALS = 88267.8302 EELEC = -1234722.5988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 45715.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -703000.1847 EKtot = 194060.0019 EPtot = -897060.1866 BOND = 9803.6921 ANGLE = 26232.5451 DIHED = 37945.9906 1-4 NB = 12637.8383 1-4 EEL = 163186.9051 VDWAALS = 88324.0308 EELEC = -1235191.1885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 45716.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702998.5003 EKtot = 193897.7039 EPtot = -896896.2042 BOND = 9795.5842 ANGLE = 26272.0445 DIHED = 37951.2124 1-4 NB = 12659.7906 1-4 EEL = 163151.3000 VDWAALS = 88955.7922 EELEC = -1235681.9280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 45717.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -702999.2613 EKtot = 193393.3610 EPtot = -896392.6223 BOND = 9927.4404 ANGLE = 26276.4678 DIHED = 37964.9770 1-4 NB = 12578.1104 1-4 EEL = 163081.1737 VDWAALS = 87767.6769 EELEC = -1233988.4686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 45718.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702998.1121 EKtot = 194008.0411 EPtot = -897006.1532 BOND = 9955.4984 ANGLE = 26122.3006 DIHED = 37990.3914 1-4 NB = 12663.1065 1-4 EEL = 163434.3194 VDWAALS = 87798.0137 EELEC = -1234969.7832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 45719.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702997.6947 EKtot = 193686.0546 EPtot = -896683.7493 BOND = 9879.5187 ANGLE = 26353.3492 DIHED = 38026.4041 1-4 NB = 12706.0317 1-4 EEL = 163295.5603 VDWAALS = 88641.0444 EELEC = -1235585.6577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 45720.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702993.7365 EKtot = 193786.4836 EPtot = -896780.2201 BOND = 9947.7953 ANGLE = 26320.5204 DIHED = 37929.5863 1-4 NB = 12624.1828 1-4 EEL = 163216.0368 VDWAALS = 88000.4991 EELEC = -1234818.8408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 45721.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -702996.1636 EKtot = 194156.5998 EPtot = -897152.7634 BOND = 9915.5553 ANGLE = 26421.9840 DIHED = 38001.4428 1-4 NB = 12608.9347 1-4 EEL = 163136.8161 VDWAALS = 87597.1928 EELEC = -1234834.6892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 45722.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702998.9857 EKtot = 193573.7937 EPtot = -896572.7794 BOND = 9927.9220 ANGLE = 26438.0885 DIHED = 38140.7766 1-4 NB = 12577.2209 1-4 EEL = 162942.4308 VDWAALS = 87970.3862 EELEC = -1234569.6045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 45723.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702994.3587 EKtot = 193545.2193 EPtot = -896539.5780 BOND = 10038.7352 ANGLE = 26175.6798 DIHED = 37997.6657 1-4 NB = 12643.4123 1-4 EEL = 163178.2292 VDWAALS = 87906.5858 EELEC = -1234479.8860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 45724.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -702998.2356 EKtot = 193519.1205 EPtot = -896517.3561 BOND = 9937.4656 ANGLE = 26324.0960 DIHED = 38108.4292 1-4 NB = 12588.7653 1-4 EEL = 163082.7394 VDWAALS = 87565.0705 EELEC = -1234123.9219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 45725.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702997.9602 EKtot = 193492.4895 EPtot = -896490.4497 BOND = 9917.7227 ANGLE = 26318.0234 DIHED = 37914.6053 1-4 NB = 12623.1532 1-4 EEL = 163237.1363 VDWAALS = 87923.3368 EELEC = -1234424.4275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 45726.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -702995.8697 EKtot = 193277.8532 EPtot = -896273.7229 BOND = 10019.4643 ANGLE = 26324.6611 DIHED = 38007.1537 1-4 NB = 12552.2820 1-4 EEL = 163043.9499 VDWAALS = 87889.6193 EELEC = -1234110.8532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 45727.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702999.1497 EKtot = 193893.6448 EPtot = -896892.7945 BOND = 9982.0036 ANGLE = 26168.8674 DIHED = 37995.2742 1-4 NB = 12575.6630 1-4 EEL = 163289.1941 VDWAALS = 87965.0779 EELEC = -1234868.8747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 45728.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702997.1219 EKtot = 193573.5590 EPtot = -896570.6809 BOND = 10063.5078 ANGLE = 26249.1394 DIHED = 38009.0663 1-4 NB = 12685.4119 1-4 EEL = 163248.3256 VDWAALS = 86504.9975 EELEC = -1233331.1294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 45729.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702997.7897 EKtot = 193561.1414 EPtot = -896558.9311 BOND = 9928.0039 ANGLE = 26514.8335 DIHED = 38128.9820 1-4 NB = 12629.4071 1-4 EEL = 163189.6342 VDWAALS = 88076.9054 EELEC = -1235026.6971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 45730.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702997.9309 EKtot = 193869.1397 EPtot = -896867.0707 BOND = 10022.6266 ANGLE = 26376.9275 DIHED = 38028.9761 1-4 NB = 12537.0920 1-4 EEL = 162959.3194 VDWAALS = 87998.3384 EELEC = -1234790.3506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 45731.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702996.5613 EKtot = 193514.0104 EPtot = -896510.5718 BOND = 9907.6795 ANGLE = 26346.9028 DIHED = 38077.3877 1-4 NB = 12721.8689 1-4 EEL = 163187.4119 VDWAALS = 86891.0702 EELEC = -1233642.8927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 45732.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702995.9608 EKtot = 193547.7894 EPtot = -896543.7502 BOND = 9961.2529 ANGLE = 26452.4743 DIHED = 37992.9049 1-4 NB = 12647.3770 1-4 EEL = 163051.4182 VDWAALS = 87828.2578 EELEC = -1234477.4352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 45733.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702998.9489 EKtot = 193802.6366 EPtot = -896801.5855 BOND = 9777.3348 ANGLE = 26205.6929 DIHED = 37933.5030 1-4 NB = 12775.0015 1-4 EEL = 163371.5501 VDWAALS = 87898.2597 EELEC = -1234762.9274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 45734.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702996.5804 EKtot = 193697.3571 EPtot = -896693.9376 BOND = 9996.1173 ANGLE = 26267.6917 DIHED = 37871.8558 1-4 NB = 12729.8231 1-4 EEL = 163261.4322 VDWAALS = 87567.2102 EELEC = -1234388.0680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 45735.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -702996.1395 EKtot = 194165.3918 EPtot = -897161.5313 BOND = 10007.6907 ANGLE = 26235.5833 DIHED = 37948.1858 1-4 NB = 12676.8532 1-4 EEL = 163131.5166 VDWAALS = 88505.7780 EELEC = -1235667.1390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 45736.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702999.1655 EKtot = 193756.6699 EPtot = -896755.8355 BOND = 9971.7545 ANGLE = 26171.5519 DIHED = 37951.1359 1-4 NB = 12631.6133 1-4 EEL = 163075.4800 VDWAALS = 87642.1678 EELEC = -1234199.5390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 45737.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -702993.6680 EKtot = 193979.8020 EPtot = -896973.4701 BOND = 9992.9953 ANGLE = 26296.5522 DIHED = 37987.8293 1-4 NB = 12607.8943 1-4 EEL = 163139.6091 VDWAALS = 88344.2097 EELEC = -1235342.5599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 45738.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702998.1909 EKtot = 193625.4499 EPtot = -896623.6408 BOND = 9895.9141 ANGLE = 26155.2172 DIHED = 38093.7211 1-4 NB = 12692.9796 1-4 EEL = 163517.3051 VDWAALS = 88061.0073 EELEC = -1235039.7851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 45739.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702994.9843 EKtot = 193843.7578 EPtot = -896838.7421 BOND = 9845.5187 ANGLE = 26474.4851 DIHED = 38018.9558 1-4 NB = 12627.7811 1-4 EEL = 163070.3726 VDWAALS = 88504.7944 EELEC = -1235380.6499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 45740.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702993.3274 EKtot = 193931.0054 EPtot = -896924.3327 BOND = 10127.0298 ANGLE = 26416.5733 DIHED = 37954.4422 1-4 NB = 12691.5658 1-4 EEL = 163187.5917 VDWAALS = 88515.1790 EELEC = -1235816.7144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 45741.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702993.1689 EKtot = 193955.4534 EPtot = -896948.6224 BOND = 9985.1392 ANGLE = 26382.0608 DIHED = 37947.2599 1-4 NB = 12556.4359 1-4 EEL = 163247.5865 VDWAALS = 88154.3024 EELEC = -1235221.4071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 45742.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702994.3634 EKtot = 193789.9803 EPtot = -896784.3437 BOND = 9997.3794 ANGLE = 26566.4972 DIHED = 38004.5375 1-4 NB = 12663.3662 1-4 EEL = 163211.3869 VDWAALS = 88158.8655 EELEC = -1235386.3764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 45743.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -702993.9825 EKtot = 193401.9957 EPtot = -896395.9782 BOND = 10006.6496 ANGLE = 26572.5401 DIHED = 37992.5839 1-4 NB = 12711.4139 1-4 EEL = 163272.6588 VDWAALS = 87984.6297 EELEC = -1234936.4542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 45744.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702993.8839 EKtot = 193707.1180 EPtot = -896701.0018 BOND = 9982.3790 ANGLE = 26361.1539 DIHED = 38055.2154 1-4 NB = 12647.5943 1-4 EEL = 163207.7592 VDWAALS = 87664.6553 EELEC = -1234619.7590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 45745.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702997.2823 EKtot = 193637.5150 EPtot = -896634.7973 BOND = 10087.3179 ANGLE = 26222.3771 DIHED = 38003.4264 1-4 NB = 12668.1685 1-4 EEL = 163251.0458 VDWAALS = 88649.0911 EELEC = -1235516.2240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 45746.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702997.5123 EKtot = 193729.6692 EPtot = -896727.1815 BOND = 9937.7354 ANGLE = 26465.5902 DIHED = 38000.4496 1-4 NB = 12701.7195 1-4 EEL = 163159.0920 VDWAALS = 88554.9380 EELEC = -1235546.7062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 45747.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702993.1723 EKtot = 193454.5663 EPtot = -896447.7386 BOND = 10066.3015 ANGLE = 26371.2973 DIHED = 37957.4468 1-4 NB = 12586.3984 1-4 EEL = 163180.3521 VDWAALS = 87695.3576 EELEC = -1234304.8922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 45748.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702994.4450 EKtot = 194049.7590 EPtot = -897044.2039 BOND = 9989.7294 ANGLE = 26280.6802 DIHED = 37994.8393 1-4 NB = 12661.7887 1-4 EEL = 162959.4301 VDWAALS = 87842.8525 EELEC = -1234773.5242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 45749.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -702997.2968 EKtot = 194063.7354 EPtot = -897061.0322 BOND = 9664.4511 ANGLE = 26361.3522 DIHED = 38039.5529 1-4 NB = 12707.1321 1-4 EEL = 163257.3376 VDWAALS = 88253.1387 EELEC = -1235343.9969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 45750.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -702994.5961 EKtot = 193998.1754 EPtot = -896992.7716 BOND = 10034.0248 ANGLE = 26272.0299 DIHED = 37853.8829 1-4 NB = 12517.6271 1-4 EEL = 163186.3658 VDWAALS = 88232.0709 EELEC = -1235088.7731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 45751.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702997.9726 EKtot = 193498.3004 EPtot = -896496.2731 BOND = 9816.4974 ANGLE = 26399.4402 DIHED = 38048.1472 1-4 NB = 12532.9653 1-4 EEL = 163006.5205 VDWAALS = 88474.1234 EELEC = -1234773.9670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 45752.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702997.2268 EKtot = 193714.7267 EPtot = -896711.9536 BOND = 9848.8495 ANGLE = 26140.5424 DIHED = 38077.9209 1-4 NB = 12607.1818 1-4 EEL = 163232.1701 VDWAALS = 87819.6355 EELEC = -1234438.2538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 45753.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702994.6605 EKtot = 193881.0923 EPtot = -896875.7528 BOND = 9867.8354 ANGLE = 26116.1473 DIHED = 38052.9027 1-4 NB = 12636.7638 1-4 EEL = 163153.4858 VDWAALS = 87241.0743 EELEC = -1233943.9621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 45754.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702995.6246 EKtot = 193935.1417 EPtot = -896930.7663 BOND = 9917.8604 ANGLE = 26135.8877 DIHED = 38106.4274 1-4 NB = 12653.0283 1-4 EEL = 163195.1544 VDWAALS = 88036.9637 EELEC = -1234976.0882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 45755.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -702997.5170 EKtot = 194232.9910 EPtot = -897230.5080 BOND = 9765.7896 ANGLE = 26075.8267 DIHED = 38040.7505 1-4 NB = 12667.1473 1-4 EEL = 163441.3903 VDWAALS = 87862.2013 EELEC = -1235083.6138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 45756.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702993.6283 EKtot = 193771.1384 EPtot = -896764.7666 BOND = 9834.6650 ANGLE = 26396.6374 DIHED = 38037.3608 1-4 NB = 12667.5577 1-4 EEL = 163185.5698 VDWAALS = 88653.7182 EELEC = -1235540.2756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 45757.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702996.7614 EKtot = 193741.8714 EPtot = -896738.6329 BOND = 9960.1054 ANGLE = 26288.5321 DIHED = 37982.8271 1-4 NB = 12587.8973 1-4 EEL = 163150.1607 VDWAALS = 88850.9115 EELEC = -1235559.0669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 45758.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702999.6591 EKtot = 194009.9998 EPtot = -897009.6590 BOND = 9878.5131 ANGLE = 26310.6019 DIHED = 38124.0908 1-4 NB = 12600.6114 1-4 EEL = 163219.8850 VDWAALS = 88296.7888 EELEC = -1235440.1501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 45759.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702994.2548 EKtot = 193793.5494 EPtot = -896787.8042 BOND = 9891.0722 ANGLE = 26266.4605 DIHED = 37938.8773 1-4 NB = 12615.3841 1-4 EEL = 163296.3750 VDWAALS = 87303.6032 EELEC = -1234099.5765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 45760.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702993.4043 EKtot = 193867.1146 EPtot = -896860.5189 BOND = 9909.8130 ANGLE = 26179.8731 DIHED = 37926.3679 1-4 NB = 12633.1316 1-4 EEL = 163257.6426 VDWAALS = 87585.2667 EELEC = -1234352.6138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 45761.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702996.0876 EKtot = 193853.2933 EPtot = -896849.3809 BOND = 10087.0728 ANGLE = 26025.9896 DIHED = 37920.5077 1-4 NB = 12573.7054 1-4 EEL = 162997.1973 VDWAALS = 87844.9537 EELEC = -1234298.8074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 45762.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702994.8940 EKtot = 193606.6522 EPtot = -896601.5462 BOND = 9913.0974 ANGLE = 26162.0540 DIHED = 37995.6958 1-4 NB = 12600.3144 1-4 EEL = 163100.9033 VDWAALS = 88386.5626 EELEC = -1234760.1737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 45763.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702993.4984 EKtot = 194055.7917 EPtot = -897049.2902 BOND = 9873.4743 ANGLE = 26383.6253 DIHED = 38077.5432 1-4 NB = 12546.1412 1-4 EEL = 162840.8600 VDWAALS = 87344.0531 EELEC = -1234114.9873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 45764.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -702991.7861 EKtot = 193406.2479 EPtot = -896398.0340 BOND = 9863.1108 ANGLE = 26235.6203 DIHED = 37874.5979 1-4 NB = 12604.0903 1-4 EEL = 163061.7536 VDWAALS = 88148.8480 EELEC = -1234186.0549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 45765.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702994.6250 EKtot = 193452.4867 EPtot = -896447.1117 BOND = 9907.1849 ANGLE = 26280.2161 DIHED = 38012.6203 1-4 NB = 12669.8031 1-4 EEL = 163140.5321 VDWAALS = 87704.2659 EELEC = -1234161.7340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 45766.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -702993.1519 EKtot = 193059.4766 EPtot = -896052.6285 BOND = 9966.8754 ANGLE = 26236.3371 DIHED = 38052.4446 1-4 NB = 12651.4916 1-4 EEL = 163117.6069 VDWAALS = 88956.7427 EELEC = -1235034.1269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 45767.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702987.9790 EKtot = 193789.8135 EPtot = -896777.7925 BOND = 9789.6683 ANGLE = 26327.6551 DIHED = 38073.4200 1-4 NB = 12629.1887 1-4 EEL = 163221.8109 VDWAALS = 88501.0085 EELEC = -1235320.5439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 45768.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702991.4027 EKtot = 193936.1450 EPtot = -896927.5477 BOND = 10020.6759 ANGLE = 26280.2918 DIHED = 38032.4310 1-4 NB = 12632.3051 1-4 EEL = 163026.3749 VDWAALS = 88224.2685 EELEC = -1235143.8946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 45769.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702995.2448 EKtot = 193769.3876 EPtot = -896764.6323 BOND = 9900.2512 ANGLE = 26220.0032 DIHED = 37949.4701 1-4 NB = 12749.4111 1-4 EEL = 163364.0766 VDWAALS = 87230.7891 EELEC = -1234178.6337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 45770.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702990.5713 EKtot = 193603.5205 EPtot = -896594.0919 BOND = 9847.8189 ANGLE = 26204.8804 DIHED = 37930.9315 1-4 NB = 12644.2280 1-4 EEL = 163250.7023 VDWAALS = 89463.9232 EELEC = -1235936.5762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 45771.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702997.8682 EKtot = 193789.1428 EPtot = -896787.0111 BOND = 9780.9525 ANGLE = 26194.6552 DIHED = 38043.7578 1-4 NB = 12669.8502 1-4 EEL = 163222.9455 VDWAALS = 87861.6840 EELEC = -1234560.8563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 45772.000 TEMP(K) = 303.90 PRESS = 0.0 Etot = -702995.8366 EKtot = 194209.1914 EPtot = -897205.0280 BOND = 10035.3505 ANGLE = 26017.6923 DIHED = 38073.3384 1-4 NB = 12519.8562 1-4 EEL = 163038.8668 VDWAALS = 87881.0954 EELEC = -1234771.2276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 45773.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -702991.3950 EKtot = 193123.8849 EPtot = -896115.2799 BOND = 10027.0305 ANGLE = 26168.9658 DIHED = 38039.9571 1-4 NB = 12629.6742 1-4 EEL = 163263.3034 VDWAALS = 88408.6729 EELEC = -1234652.8837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 45774.000 TEMP(K) = 304.54 PRESS = 0.0 Etot = -702991.1460 EKtot = 194620.9141 EPtot = -897612.0602 BOND = 9867.6781 ANGLE = 26002.6693 DIHED = 38024.2202 1-4 NB = 12629.5252 1-4 EEL = 163191.3994 VDWAALS = 88524.3995 EELEC = -1235851.9518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 45775.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702988.1802 EKtot = 193783.4833 EPtot = -896771.6635 BOND = 9820.5554 ANGLE = 26395.8236 DIHED = 37930.4965 1-4 NB = 12611.0526 1-4 EEL = 163301.4650 VDWAALS = 88488.6241 EELEC = -1235319.6807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 45776.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -702991.9302 EKtot = 193998.8241 EPtot = -896990.7543 BOND = 9867.0031 ANGLE = 26388.9638 DIHED = 37931.4004 1-4 NB = 12592.0955 1-4 EEL = 163215.6393 VDWAALS = 88685.2959 EELEC = -1235671.1523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 45777.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -702987.8417 EKtot = 193520.8184 EPtot = -896508.6600 BOND = 9902.7667 ANGLE = 26378.6183 DIHED = 38055.9491 1-4 NB = 12723.0100 1-4 EEL = 163299.7360 VDWAALS = 88216.7742 EELEC = -1235085.5144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 45778.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702995.5181 EKtot = 193667.1074 EPtot = -896662.6254 BOND = 9885.1883 ANGLE = 26329.3584 DIHED = 37899.5627 1-4 NB = 12597.8132 1-4 EEL = 163162.6151 VDWAALS = 88253.9118 EELEC = -1234791.0749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 45779.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702995.4130 EKtot = 193509.6319 EPtot = -896505.0449 BOND = 10080.8550 ANGLE = 26188.3763 DIHED = 37988.1385 1-4 NB = 12622.9819 1-4 EEL = 163176.9073 VDWAALS = 88399.0443 EELEC = -1234961.3482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 45780.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702995.7582 EKtot = 193629.8679 EPtot = -896625.6261 BOND = 10033.4615 ANGLE = 26242.7162 DIHED = 38023.1648 1-4 NB = 12712.7110 1-4 EEL = 163135.9964 VDWAALS = 87738.7989 EELEC = -1234512.4750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 45781.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702992.9163 EKtot = 193644.4077 EPtot = -896637.3240 BOND = 9891.3949 ANGLE = 26432.7217 DIHED = 38058.8919 1-4 NB = 12596.5443 1-4 EEL = 163192.2611 VDWAALS = 87981.3341 EELEC = -1234790.4719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 45782.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702995.2356 EKtot = 193901.2168 EPtot = -896896.4524 BOND = 9928.4088 ANGLE = 26203.4202 DIHED = 37930.5833 1-4 NB = 12642.3684 1-4 EEL = 163186.0630 VDWAALS = 87568.7791 EELEC = -1234356.0752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 45783.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702994.9784 EKtot = 193821.5637 EPtot = -896816.5421 BOND = 9959.4601 ANGLE = 26256.9169 DIHED = 37980.6115 1-4 NB = 12597.5485 1-4 EEL = 163040.4645 VDWAALS = 88064.1057 EELEC = -1234715.6493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 45784.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702995.1017 EKtot = 193740.4150 EPtot = -896735.5167 BOND = 9932.9858 ANGLE = 26194.6438 DIHED = 38018.6181 1-4 NB = 12606.8487 1-4 EEL = 163095.6703 VDWAALS = 88322.2074 EELEC = -1234906.4909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 45785.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702994.0707 EKtot = 193866.9322 EPtot = -896861.0029 BOND = 9943.4829 ANGLE = 26312.7094 DIHED = 38030.3950 1-4 NB = 12636.4121 1-4 EEL = 163195.9571 VDWAALS = 88077.1881 EELEC = -1235057.1474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 45786.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -702994.2368 EKtot = 193348.8404 EPtot = -896343.0772 BOND = 9876.1658 ANGLE = 26223.7486 DIHED = 38039.8624 1-4 NB = 12613.0732 1-4 EEL = 163118.3586 VDWAALS = 88104.0593 EELEC = -1234318.3452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 45787.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702995.1952 EKtot = 193599.4135 EPtot = -896594.6087 BOND = 9959.3838 ANGLE = 26264.8297 DIHED = 38095.5370 1-4 NB = 12546.6645 1-4 EEL = 162989.7525 VDWAALS = 87817.2379 EELEC = -1234268.0141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 45788.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702993.5795 EKtot = 193755.8933 EPtot = -896749.4728 BOND = 10003.2517 ANGLE = 26132.7833 DIHED = 37990.9444 1-4 NB = 12610.1126 1-4 EEL = 163138.8111 VDWAALS = 88013.3883 EELEC = -1234638.7643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 45789.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702994.9494 EKtot = 193753.1088 EPtot = -896748.0582 BOND = 9836.2146 ANGLE = 26216.4526 DIHED = 38085.3335 1-4 NB = 12596.5226 1-4 EEL = 163049.1603 VDWAALS = 87921.5968 EELEC = -1234453.3385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 45790.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702996.0568 EKtot = 193746.6864 EPtot = -896742.7431 BOND = 10042.3997 ANGLE = 26165.6881 DIHED = 38074.8082 1-4 NB = 12642.0064 1-4 EEL = 163076.1730 VDWAALS = 87906.6160 EELEC = -1234650.4346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 45791.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702993.3149 EKtot = 193942.2625 EPtot = -896935.5775 BOND = 10092.4917 ANGLE = 26195.1198 DIHED = 38037.8214 1-4 NB = 12484.9790 1-4 EEL = 163037.7528 VDWAALS = 87838.3024 EELEC = -1234622.0446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 45792.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702993.7557 EKtot = 193646.0607 EPtot = -896639.8164 BOND = 9980.7466 ANGLE = 25987.1077 DIHED = 37962.9631 1-4 NB = 12645.9765 1-4 EEL = 163098.7050 VDWAALS = 88017.2855 EELEC = -1234332.6007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 45793.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702989.9866 EKtot = 193535.7291 EPtot = -896525.7156 BOND = 9791.9147 ANGLE = 26500.9344 DIHED = 37982.4398 1-4 NB = 12535.3858 1-4 EEL = 163079.3853 VDWAALS = 87425.9659 EELEC = -1233841.7417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 45794.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -702994.3392 EKtot = 194159.1833 EPtot = -897153.5225 BOND = 9830.5149 ANGLE = 26388.5116 DIHED = 37986.9527 1-4 NB = 12614.1127 1-4 EEL = 163134.8437 VDWAALS = 88366.3076 EELEC = -1235474.7656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 45795.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -702991.5978 EKtot = 193131.5458 EPtot = -896123.1436 BOND = 10198.9599 ANGLE = 26274.1360 DIHED = 37956.2921 1-4 NB = 12605.7923 1-4 EEL = 163056.0489 VDWAALS = 87700.9199 EELEC = -1233915.2928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 45796.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702994.2764 EKtot = 193455.6235 EPtot = -896449.8999 BOND = 9813.4671 ANGLE = 26400.3448 DIHED = 38074.5613 1-4 NB = 12592.3513 1-4 EEL = 163071.6150 VDWAALS = 87076.6732 EELEC = -1233478.9126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 45797.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -702993.8448 EKtot = 193387.2495 EPtot = -896381.0943 BOND = 10035.0303 ANGLE = 26331.9784 DIHED = 37955.6449 1-4 NB = 12653.1718 1-4 EEL = 163105.6019 VDWAALS = 88482.1483 EELEC = -1234944.6698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 45798.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702997.4242 EKtot = 193560.1338 EPtot = -896557.5580 BOND = 9849.2782 ANGLE = 26119.9208 DIHED = 37866.8082 1-4 NB = 12666.6825 1-4 EEL = 163272.1236 VDWAALS = 87748.0943 EELEC = -1234080.4655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 45799.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702993.9599 EKtot = 193885.7708 EPtot = -896879.7308 BOND = 10037.3746 ANGLE = 26217.6796 DIHED = 38050.1841 1-4 NB = 12615.4715 1-4 EEL = 162990.3239 VDWAALS = 87571.8760 EELEC = -1234362.6405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 45800.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -702997.3258 EKtot = 193484.5431 EPtot = -896481.8689 BOND = 10008.3880 ANGLE = 26153.9719 DIHED = 37901.1142 1-4 NB = 12643.3286 1-4 EEL = 163187.5641 VDWAALS = 87691.1965 EELEC = -1234067.4321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 45801.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -702992.0036 EKtot = 193453.2309 EPtot = -896445.2345 BOND = 9964.2316 ANGLE = 26092.9870 DIHED = 37860.8475 1-4 NB = 12635.0219 1-4 EEL = 162962.7501 VDWAALS = 87473.6167 EELEC = -1233434.6892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 45802.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702992.0051 EKtot = 193699.9865 EPtot = -896691.9916 BOND = 9830.0292 ANGLE = 26188.1274 DIHED = 37936.3648 1-4 NB = 12699.2626 1-4 EEL = 163163.5039 VDWAALS = 87486.3944 EELEC = -1233995.6737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 45803.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702991.9081 EKtot = 193760.3109 EPtot = -896752.2190 BOND = 9864.3397 ANGLE = 26318.5166 DIHED = 37936.2949 1-4 NB = 12625.2220 1-4 EEL = 163023.0506 VDWAALS = 88216.0972 EELEC = -1234735.7401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 45804.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702993.3486 EKtot = 193897.7019 EPtot = -896891.0505 BOND = 9886.8811 ANGLE = 26128.8936 DIHED = 38037.0670 1-4 NB = 12577.8684 1-4 EEL = 163078.5741 VDWAALS = 88043.7417 EELEC = -1234644.0763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 45805.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702993.4259 EKtot = 193789.7850 EPtot = -896783.2108 BOND = 9790.6282 ANGLE = 26299.2630 DIHED = 38069.2078 1-4 NB = 12694.3635 1-4 EEL = 163105.2736 VDWAALS = 88898.5094 EELEC = -1235640.4563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 45806.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702994.0057 EKtot = 193838.3530 EPtot = -896832.3587 BOND = 9869.9863 ANGLE = 26528.2784 DIHED = 37956.8426 1-4 NB = 12689.2787 1-4 EEL = 163144.8256 VDWAALS = 88175.8686 EELEC = -1235197.4391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 45807.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702991.6700 EKtot = 193690.5071 EPtot = -896682.1770 BOND = 9852.3799 ANGLE = 26606.9244 DIHED = 37917.8321 1-4 NB = 12610.1302 1-4 EEL = 162930.1863 VDWAALS = 88060.3756 EELEC = -1234660.0056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 45808.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702991.5951 EKtot = 193657.7339 EPtot = -896649.3290 BOND = 9930.7002 ANGLE = 26358.9374 DIHED = 38079.2450 1-4 NB = 12630.0929 1-4 EEL = 163130.3967 VDWAALS = 88494.0095 EELEC = -1235272.7106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 45809.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -702991.3392 EKtot = 193197.9739 EPtot = -896189.3131 BOND = 9905.9406 ANGLE = 26406.2769 DIHED = 37956.1815 1-4 NB = 12640.5826 1-4 EEL = 163078.9449 VDWAALS = 87686.1592 EELEC = -1233863.3988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 45810.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -702992.6965 EKtot = 193259.6280 EPtot = -896252.3245 BOND = 9938.6681 ANGLE = 26414.1814 DIHED = 37944.1900 1-4 NB = 12682.3467 1-4 EEL = 163082.5609 VDWAALS = 88349.3525 EELEC = -1234663.6240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 45811.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702994.6203 EKtot = 193697.5691 EPtot = -896692.1894 BOND = 10029.7154 ANGLE = 26316.7836 DIHED = 37997.9159 1-4 NB = 12581.0357 1-4 EEL = 162877.9011 VDWAALS = 87908.9010 EELEC = -1234404.4422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 45812.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702994.8555 EKtot = 193955.4305 EPtot = -896950.2860 BOND = 9787.4710 ANGLE = 26238.7286 DIHED = 38012.9118 1-4 NB = 12617.1715 1-4 EEL = 163160.7397 VDWAALS = 88418.1579 EELEC = -1235185.4666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 45813.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702994.8707 EKtot = 193587.1944 EPtot = -896582.0650 BOND = 9980.6667 ANGLE = 26147.1531 DIHED = 38014.0124 1-4 NB = 12653.6305 1-4 EEL = 163031.6577 VDWAALS = 88129.9887 EELEC = -1234539.1740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 45814.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702994.8523 EKtot = 193748.4182 EPtot = -896743.2705 BOND = 10020.6274 ANGLE = 26330.0649 DIHED = 37976.4577 1-4 NB = 12565.3261 1-4 EEL = 162952.8919 VDWAALS = 87916.9275 EELEC = -1234505.5660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 45815.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -702994.3555 EKtot = 194065.4977 EPtot = -897059.8532 BOND = 9900.8897 ANGLE = 26269.3310 DIHED = 38005.6715 1-4 NB = 12527.5374 1-4 EEL = 163024.3294 VDWAALS = 88422.4537 EELEC = -1235210.0659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 45816.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702993.9071 EKtot = 193537.3323 EPtot = -896531.2394 BOND = 9860.2184 ANGLE = 26317.8659 DIHED = 38017.2684 1-4 NB = 12598.9618 1-4 EEL = 163199.7981 VDWAALS = 88730.5997 EELEC = -1235255.9517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 45817.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702994.3550 EKtot = 193609.3702 EPtot = -896603.7252 BOND = 9966.5019 ANGLE = 26287.3802 DIHED = 38063.7706 1-4 NB = 12631.4015 1-4 EEL = 162839.1190 VDWAALS = 88060.9383 EELEC = -1234452.8367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 45818.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702994.6544 EKtot = 193799.6114 EPtot = -896794.2658 BOND = 9961.0139 ANGLE = 26360.2085 DIHED = 38066.6282 1-4 NB = 12525.4272 1-4 EEL = 162978.1650 VDWAALS = 88193.6984 EELEC = -1234879.4070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 45819.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702996.1358 EKtot = 193679.0705 EPtot = -896675.2064 BOND = 9984.5988 ANGLE = 26208.6799 DIHED = 38106.9111 1-4 NB = 12556.3717 1-4 EEL = 163001.9049 VDWAALS = 88969.9747 EELEC = -1235503.6475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 45820.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702998.0769 EKtot = 193935.0086 EPtot = -896933.0855 BOND = 9965.6145 ANGLE = 26113.0202 DIHED = 38009.2962 1-4 NB = 12565.0446 1-4 EEL = 162985.7859 VDWAALS = 87856.7931 EELEC = -1234428.6400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 45821.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -702995.2265 EKtot = 193338.3565 EPtot = -896333.5829 BOND = 10017.8153 ANGLE = 26429.3354 DIHED = 37884.3269 1-4 NB = 12583.1582 1-4 EEL = 162917.0573 VDWAALS = 87920.2841 EELEC = -1234085.5601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 45822.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -702991.3108 EKtot = 193066.2601 EPtot = -896057.5709 BOND = 10054.8880 ANGLE = 26431.2771 DIHED = 37912.6834 1-4 NB = 12608.1225 1-4 EEL = 163154.1611 VDWAALS = 88600.4011 EELEC = -1234819.1040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 45823.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702993.8310 EKtot = 193585.6359 EPtot = -896579.4669 BOND = 9989.7325 ANGLE = 26170.3350 DIHED = 37951.4506 1-4 NB = 12586.8601 1-4 EEL = 162963.4264 VDWAALS = 88162.2140 EELEC = -1234403.4856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 45824.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702995.3187 EKtot = 193967.9999 EPtot = -896963.3186 BOND = 10035.0022 ANGLE = 26314.1575 DIHED = 38041.9626 1-4 NB = 12556.5950 1-4 EEL = 163100.8366 VDWAALS = 88804.1452 EELEC = -1235816.0178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 45825.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702996.8927 EKtot = 193976.0335 EPtot = -896972.9262 BOND = 9970.1656 ANGLE = 26209.3442 DIHED = 37976.0735 1-4 NB = 12634.1136 1-4 EEL = 163172.5815 VDWAALS = 88639.7582 EELEC = -1235574.9629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 45826.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702995.8508 EKtot = 193734.8648 EPtot = -896730.7156 BOND = 10115.0236 ANGLE = 26206.2519 DIHED = 38013.6695 1-4 NB = 12597.0967 1-4 EEL = 163037.6166 VDWAALS = 88097.1578 EELEC = -1234797.5316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 45827.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -702996.2570 EKtot = 193946.1195 EPtot = -896942.3765 BOND = 10071.9423 ANGLE = 26315.6626 DIHED = 38044.9989 1-4 NB = 12659.0100 1-4 EEL = 163225.9462 VDWAALS = 87819.6037 EELEC = -1235079.5402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 45828.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702997.1164 EKtot = 193567.4632 EPtot = -896564.5796 BOND = 9928.5108 ANGLE = 26551.8703 DIHED = 38031.8557 1-4 NB = 12660.8238 1-4 EEL = 163033.3527 VDWAALS = 88379.1090 EELEC = -1235150.1019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 45829.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702995.2128 EKtot = 193536.4066 EPtot = -896531.6194 BOND = 9974.3449 ANGLE = 26206.1412 DIHED = 37929.6672 1-4 NB = 12646.7670 1-4 EEL = 163171.1686 VDWAALS = 87890.7632 EELEC = -1234350.4716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 45830.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702992.7356 EKtot = 193911.7579 EPtot = -896904.4934 BOND = 9782.7933 ANGLE = 26395.8724 DIHED = 38003.6520 1-4 NB = 12622.1287 1-4 EEL = 163255.7871 VDWAALS = 87596.9313 EELEC = -1234561.6582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 45831.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -702996.0264 EKtot = 194227.3089 EPtot = -897223.3353 BOND = 9800.6310 ANGLE = 26047.0854 DIHED = 38010.2802 1-4 NB = 12655.1428 1-4 EEL = 163005.4623 VDWAALS = 88723.9336 EELEC = -1235465.8707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 45832.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -702994.7875 EKtot = 194104.1743 EPtot = -897098.9618 BOND = 9721.7166 ANGLE = 26425.7666 DIHED = 38002.4862 1-4 NB = 12633.9090 1-4 EEL = 163069.6273 VDWAALS = 87892.7458 EELEC = -1234845.2133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 45833.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702995.3947 EKtot = 193665.3071 EPtot = -896660.7018 BOND = 10069.8605 ANGLE = 26308.0344 DIHED = 38074.1935 1-4 NB = 12585.2363 1-4 EEL = 163083.3953 VDWAALS = 87935.7415 EELEC = -1234717.1635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 45834.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702994.4542 EKtot = 193797.0882 EPtot = -896791.5424 BOND = 9968.7719 ANGLE = 26155.0753 DIHED = 38058.3965 1-4 NB = 12628.1900 1-4 EEL = 162941.9549 VDWAALS = 87323.9706 EELEC = -1233867.9015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 45835.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702991.8736 EKtot = 193504.8033 EPtot = -896496.6768 BOND = 9888.1822 ANGLE = 26220.3928 DIHED = 38025.7673 1-4 NB = 12589.4302 1-4 EEL = 163167.0391 VDWAALS = 87504.2001 EELEC = -1233891.6885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 45836.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -702995.2129 EKtot = 194044.0649 EPtot = -897039.2777 BOND = 9934.5940 ANGLE = 26256.9799 DIHED = 37988.5789 1-4 NB = 12592.8612 1-4 EEL = 162972.9180 VDWAALS = 88080.0536 EELEC = -1234865.2633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 45837.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702994.7806 EKtot = 193550.6066 EPtot = -896545.3872 BOND = 9642.7770 ANGLE = 26401.1379 DIHED = 37952.8011 1-4 NB = 12628.3307 1-4 EEL = 163206.9514 VDWAALS = 88065.9291 EELEC = -1234443.3144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 45838.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702996.4484 EKtot = 194057.5843 EPtot = -897054.0327 BOND = 9841.1489 ANGLE = 26265.5406 DIHED = 37978.8627 1-4 NB = 12674.1627 1-4 EEL = 163150.1817 VDWAALS = 88347.9840 EELEC = -1235311.9133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 45839.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -702996.3055 EKtot = 193959.5874 EPtot = -896955.8930 BOND = 9862.9464 ANGLE = 26235.9312 DIHED = 38149.4591 1-4 NB = 12648.5290 1-4 EEL = 163146.3917 VDWAALS = 88143.4040 EELEC = -1235142.5544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 45840.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -702996.8874 EKtot = 194018.3746 EPtot = -897015.2620 BOND = 9881.8941 ANGLE = 26461.4361 DIHED = 38084.3554 1-4 NB = 12661.4897 1-4 EEL = 163219.0094 VDWAALS = 88914.1946 EELEC = -1236237.6414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 45841.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -702993.7137 EKtot = 194041.5224 EPtot = -897035.2361 BOND = 9873.2926 ANGLE = 26228.1212 DIHED = 38017.1011 1-4 NB = 12660.8566 1-4 EEL = 163086.0390 VDWAALS = 88116.8853 EELEC = -1235017.5319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 45842.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -702992.5016 EKtot = 194033.7016 EPtot = -897026.2032 BOND = 9948.1009 ANGLE = 26283.7900 DIHED = 38031.8816 1-4 NB = 12641.0025 1-4 EEL = 163147.5246 VDWAALS = 88486.7430 EELEC = -1235565.2458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 45843.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702994.9246 EKtot = 193847.2844 EPtot = -896842.2090 BOND = 10016.6106 ANGLE = 26305.1937 DIHED = 37952.1896 1-4 NB = 12528.6405 1-4 EEL = 162937.9664 VDWAALS = 87812.1232 EELEC = -1234394.9330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 45844.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702993.8783 EKtot = 193731.4436 EPtot = -896725.3219 BOND = 9950.5447 ANGLE = 26141.2385 DIHED = 38033.4310 1-4 NB = 12562.0943 1-4 EEL = 163322.6886 VDWAALS = 88228.7687 EELEC = -1234964.0877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 45845.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702995.1271 EKtot = 193801.9487 EPtot = -896797.0757 BOND = 9954.2359 ANGLE = 26280.3310 DIHED = 38053.1553 1-4 NB = 12617.7654 1-4 EEL = 163273.0310 VDWAALS = 87277.2769 EELEC = -1234252.8712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 45846.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702996.1858 EKtot = 194051.1195 EPtot = -897047.3053 BOND = 9976.9659 ANGLE = 25956.2880 DIHED = 38047.0525 1-4 NB = 12645.2700 1-4 EEL = 163157.2527 VDWAALS = 88410.2002 EELEC = -1235240.3347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 45847.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702993.8054 EKtot = 193538.3905 EPtot = -896532.1960 BOND = 10013.3591 ANGLE = 26205.2219 DIHED = 37972.2979 1-4 NB = 12625.5534 1-4 EEL = 163192.9582 VDWAALS = 88164.1586 EELEC = -1234705.7451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 45848.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -702991.0458 EKtot = 193073.8129 EPtot = -896064.8587 BOND = 10083.6880 ANGLE = 26254.5579 DIHED = 37994.9114 1-4 NB = 12651.3208 1-4 EEL = 163170.0639 VDWAALS = 88622.2475 EELEC = -1234841.6482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 45849.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702991.7378 EKtot = 193924.3194 EPtot = -896916.0572 BOND = 10108.7859 ANGLE = 26345.4293 DIHED = 37966.3498 1-4 NB = 12632.6391 1-4 EEL = 162943.4754 VDWAALS = 88517.1114 EELEC = -1235429.8482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 45850.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702995.4705 EKtot = 193508.2331 EPtot = -896503.7037 BOND = 10095.2197 ANGLE = 26314.7939 DIHED = 38060.7144 1-4 NB = 12589.4776 1-4 EEL = 162989.3393 VDWAALS = 88535.7003 EELEC = -1235088.9490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 45851.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702996.3601 EKtot = 193988.3724 EPtot = -896984.7324 BOND = 10038.6110 ANGLE = 26214.3525 DIHED = 38066.0699 1-4 NB = 12636.0853 1-4 EEL = 163082.3399 VDWAALS = 87865.1969 EELEC = -1234887.3880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 45852.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -702995.6166 EKtot = 194089.8857 EPtot = -897085.5023 BOND = 9995.0505 ANGLE = 26214.1373 DIHED = 37991.3231 1-4 NB = 12636.0138 1-4 EEL = 163083.6662 VDWAALS = 87531.5437 EELEC = -1234537.2369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 45853.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702999.5888 EKtot = 194014.8811 EPtot = -897014.4699 BOND = 9901.1574 ANGLE = 26206.8170 DIHED = 37942.0768 1-4 NB = 12613.4751 1-4 EEL = 163073.1271 VDWAALS = 87374.4465 EELEC = -1234125.5697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 45854.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702999.1391 EKtot = 194055.3825 EPtot = -897054.5217 BOND = 10063.8060 ANGLE = 26304.5448 DIHED = 37972.1747 1-4 NB = 12557.9341 1-4 EEL = 163237.7065 VDWAALS = 87578.3200 EELEC = -1234769.0079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 45855.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -702998.2800 EKtot = 193367.2826 EPtot = -896365.5627 BOND = 10052.8239 ANGLE = 26246.2406 DIHED = 37995.6055 1-4 NB = 12601.5796 1-4 EEL = 163357.8586 VDWAALS = 88122.2883 EELEC = -1234741.9592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 45856.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702996.9495 EKtot = 193922.5044 EPtot = -896919.4539 BOND = 9961.0723 ANGLE = 26333.1386 DIHED = 37995.5610 1-4 NB = 12600.8087 1-4 EEL = 163211.7560 VDWAALS = 88367.2924 EELEC = -1235389.0829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 45857.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702999.1839 EKtot = 193853.4071 EPtot = -896852.5910 BOND = 9999.4081 ANGLE = 26405.0304 DIHED = 38101.7393 1-4 NB = 12607.7359 1-4 EEL = 163047.4536 VDWAALS = 88454.8178 EELEC = -1235468.7762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 45858.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702988.7460 EKtot = 193664.3980 EPtot = -896653.1439 BOND = 10032.4994 ANGLE = 26436.5691 DIHED = 38015.9525 1-4 NB = 12613.4367 1-4 EEL = 163110.3491 VDWAALS = 87631.4922 EELEC = -1234493.4429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 45859.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702993.7399 EKtot = 193832.2155 EPtot = -896825.9555 BOND = 10129.2559 ANGLE = 26262.8820 DIHED = 37977.8385 1-4 NB = 12558.0201 1-4 EEL = 163142.4262 VDWAALS = 88846.9195 EELEC = -1235743.2977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 45860.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -702991.9204 EKtot = 193278.0463 EPtot = -896269.9667 BOND = 10014.2043 ANGLE = 26258.9300 DIHED = 37900.1165 1-4 NB = 12644.5957 1-4 EEL = 163230.8395 VDWAALS = 88034.1850 EELEC = -1234352.8377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 45861.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -702996.2635 EKtot = 194073.5278 EPtot = -897069.7912 BOND = 9785.3166 ANGLE = 26252.5768 DIHED = 38047.5009 1-4 NB = 12608.1720 1-4 EEL = 163226.5491 VDWAALS = 88431.8225 EELEC = -1235421.7291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 45862.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702995.0084 EKtot = 193644.2015 EPtot = -896639.2098 BOND = 9847.7691 ANGLE = 26345.6314 DIHED = 37970.1312 1-4 NB = 12603.6427 1-4 EEL = 163207.7894 VDWAALS = 87252.9883 EELEC = -1233867.1620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 45863.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -702991.8429 EKtot = 193145.1080 EPtot = -896136.9509 BOND = 9912.8641 ANGLE = 26193.1072 DIHED = 37954.8435 1-4 NB = 12679.0207 1-4 EEL = 163139.1389 VDWAALS = 87728.5898 EELEC = -1233744.5151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 45864.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702992.1714 EKtot = 193762.4131 EPtot = -896754.5845 BOND = 9962.7349 ANGLE = 26357.7519 DIHED = 38017.4287 1-4 NB = 12650.2534 1-4 EEL = 163095.3794 VDWAALS = 88103.8163 EELEC = -1234941.9490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 45865.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -702991.7721 EKtot = 193413.8568 EPtot = -896405.6290 BOND = 9963.2259 ANGLE = 26315.4479 DIHED = 37882.1610 1-4 NB = 12649.8395 1-4 EEL = 163126.9551 VDWAALS = 88465.9051 EELEC = -1234809.1634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 45866.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702994.9287 EKtot = 193712.2336 EPtot = -896707.1623 BOND = 9858.7888 ANGLE = 26326.0059 DIHED = 38025.5845 1-4 NB = 12561.8156 1-4 EEL = 163058.4560 VDWAALS = 87610.5628 EELEC = -1234148.3759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 45867.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702991.5839 EKtot = 193591.3752 EPtot = -896582.9591 BOND = 9689.0888 ANGLE = 26427.4652 DIHED = 37947.9142 1-4 NB = 12670.1602 1-4 EEL = 163262.6411 VDWAALS = 87924.4273 EELEC = -1234504.6558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 45868.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702994.2694 EKtot = 193753.1190 EPtot = -896747.3884 BOND = 9862.6687 ANGLE = 26376.2205 DIHED = 38003.7689 1-4 NB = 12602.5930 1-4 EEL = 162813.0432 VDWAALS = 87337.6101 EELEC = -1233743.2927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 45869.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -702993.9485 EKtot = 194028.9714 EPtot = -897022.9199 BOND = 9984.9092 ANGLE = 26305.5163 DIHED = 37969.3783 1-4 NB = 12665.5565 1-4 EEL = 163100.6953 VDWAALS = 87644.1290 EELEC = -1234693.1046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 45870.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -702994.2610 EKtot = 194069.2319 EPtot = -897063.4929 BOND = 9976.5306 ANGLE = 26272.7069 DIHED = 37908.5464 1-4 NB = 12648.5916 1-4 EEL = 163020.9251 VDWAALS = 88809.0306 EELEC = -1235699.8241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 45871.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702993.8574 EKtot = 193862.5823 EPtot = -896856.4397 BOND = 9965.8983 ANGLE = 26397.5616 DIHED = 38009.9511 1-4 NB = 12605.6150 1-4 EEL = 163048.3282 VDWAALS = 87538.2033 EELEC = -1234421.9972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 45872.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702996.8847 EKtot = 193984.4994 EPtot = -896981.3842 BOND = 9856.7286 ANGLE = 26321.7373 DIHED = 38051.7782 1-4 NB = 12632.5152 1-4 EEL = 163074.3483 VDWAALS = 87991.2751 EELEC = -1234909.7669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 45873.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -702993.6795 EKtot = 194165.2715 EPtot = -897158.9510 BOND = 10014.0279 ANGLE = 26093.8288 DIHED = 37932.3900 1-4 NB = 12611.5520 1-4 EEL = 163197.5107 VDWAALS = 87718.2658 EELEC = -1234726.5262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 45874.000 TEMP(K) = 304.00 PRESS = 0.0 Etot = -702994.4967 EKtot = 194274.8689 EPtot = -897269.3656 BOND = 9931.3941 ANGLE = 26244.5975 DIHED = 37927.1416 1-4 NB = 12637.2533 1-4 EEL = 163274.4863 VDWAALS = 87848.3218 EELEC = -1235132.5603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 45875.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -702996.0226 EKtot = 193797.3988 EPtot = -896793.4214 BOND = 9992.3489 ANGLE = 26349.9112 DIHED = 37956.1854 1-4 NB = 12528.4859 1-4 EEL = 163125.5036 VDWAALS = 88224.8252 EELEC = -1234970.6817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 45876.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702993.7605 EKtot = 193557.6304 EPtot = -896551.3909 BOND = 9953.2156 ANGLE = 26281.7477 DIHED = 38053.9423 1-4 NB = 12543.5495 1-4 EEL = 163141.7212 VDWAALS = 88268.4094 EELEC = -1234793.9767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 45877.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -702997.3920 EKtot = 194175.9628 EPtot = -897173.3548 BOND = 9870.1661 ANGLE = 26131.2423 DIHED = 38074.6262 1-4 NB = 12667.3938 1-4 EEL = 163270.2277 VDWAALS = 88674.0641 EELEC = -1235861.0751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 45878.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702996.3161 EKtot = 193897.4795 EPtot = -896893.7955 BOND = 9824.9161 ANGLE = 26213.3764 DIHED = 38029.3384 1-4 NB = 12725.5210 1-4 EEL = 163289.5548 VDWAALS = 88361.8549 EELEC = -1235338.3571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 45879.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702989.1374 EKtot = 193553.3539 EPtot = -896542.4913 BOND = 9991.4728 ANGLE = 26415.4566 DIHED = 38122.5654 1-4 NB = 12666.9599 1-4 EEL = 162970.2817 VDWAALS = 88396.4634 EELEC = -1235105.6911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 45880.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702988.1155 EKtot = 193663.3484 EPtot = -896651.4639 BOND = 9922.5767 ANGLE = 26462.1968 DIHED = 37884.0627 1-4 NB = 12635.8428 1-4 EEL = 163122.4769 VDWAALS = 88503.7682 EELEC = -1235182.3880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 45881.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702992.6944 EKtot = 193657.3392 EPtot = -896650.0336 BOND = 9855.6423 ANGLE = 26255.0296 DIHED = 37954.7556 1-4 NB = 12667.1777 1-4 EEL = 163062.4542 VDWAALS = 87736.4026 EELEC = -1234181.4956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 45882.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -702994.6838 EKtot = 193341.0074 EPtot = -896335.6912 BOND = 10001.9028 ANGLE = 26342.5851 DIHED = 37951.9309 1-4 NB = 12616.8438 1-4 EEL = 163146.4898 VDWAALS = 87860.9328 EELEC = -1234256.3765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 45883.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -702997.2034 EKtot = 193977.8765 EPtot = -896975.0799 BOND = 9918.8038 ANGLE = 26061.3656 DIHED = 38037.4616 1-4 NB = 12688.0897 1-4 EEL = 163153.1818 VDWAALS = 87260.7543 EELEC = -1234094.7367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 45884.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -702997.4129 EKtot = 194138.1757 EPtot = -897135.5887 BOND = 9971.8670 ANGLE = 26233.3493 DIHED = 37979.7967 1-4 NB = 12703.8401 1-4 EEL = 163228.7178 VDWAALS = 87922.9462 EELEC = -1235176.1059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 45885.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -702995.8660 EKtot = 194095.0198 EPtot = -897090.8858 BOND = 10063.8132 ANGLE = 26265.3389 DIHED = 38016.7729 1-4 NB = 12556.7150 1-4 EEL = 163225.5917 VDWAALS = 88126.3709 EELEC = -1235345.4883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 45886.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -702998.1903 EKtot = 194222.4875 EPtot = -897220.6779 BOND = 9860.9884 ANGLE = 26227.8227 DIHED = 38095.6708 1-4 NB = 12735.1480 1-4 EEL = 163040.1319 VDWAALS = 87605.3618 EELEC = -1234785.8014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 45887.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702994.1378 EKtot = 193536.2000 EPtot = -896530.3377 BOND = 9981.0597 ANGLE = 26214.5393 DIHED = 37984.0460 1-4 NB = 12659.3596 1-4 EEL = 162932.5978 VDWAALS = 88107.2391 EELEC = -1234409.1792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 45888.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702996.5051 EKtot = 193862.6247 EPtot = -896859.1298 BOND = 9950.8958 ANGLE = 26216.9264 DIHED = 38018.4774 1-4 NB = 12582.1742 1-4 EEL = 163109.5437 VDWAALS = 88304.0387 EELEC = -1235041.1860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 45889.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702993.8268 EKtot = 193833.0494 EPtot = -896826.8762 BOND = 9964.3149 ANGLE = 26329.1459 DIHED = 37964.0115 1-4 NB = 12663.3273 1-4 EEL = 163020.3186 VDWAALS = 88308.9510 EELEC = -1235076.9454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 45890.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702991.7079 EKtot = 193692.6948 EPtot = -896684.4028 BOND = 10009.6728 ANGLE = 26403.0229 DIHED = 37944.1193 1-4 NB = 12551.5546 1-4 EEL = 162997.9609 VDWAALS = 88798.8664 EELEC = -1235389.5997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 45891.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -702993.7626 EKtot = 194160.2978 EPtot = -897154.0604 BOND = 9918.1604 ANGLE = 26160.4326 DIHED = 38028.5384 1-4 NB = 12622.8164 1-4 EEL = 163201.4862 VDWAALS = 88559.4913 EELEC = -1235644.9858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 45892.000 TEMP(K) = 304.34 PRESS = 0.0 Etot = -702995.5441 EKtot = 194491.5540 EPtot = -897487.0981 BOND = 9967.9197 ANGLE = 26204.1457 DIHED = 37941.9266 1-4 NB = 12646.4562 1-4 EEL = 163147.1756 VDWAALS = 88610.3621 EELEC = -1236005.0839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 45893.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702992.6823 EKtot = 193935.6790 EPtot = -896928.3613 BOND = 10018.7442 ANGLE = 26120.6986 DIHED = 37894.1767 1-4 NB = 12641.0928 1-4 EEL = 163240.9887 VDWAALS = 88734.5722 EELEC = -1235578.6345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 45894.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702991.6195 EKtot = 193965.0621 EPtot = -896956.6816 BOND = 10088.6894 ANGLE = 26194.4032 DIHED = 37988.7558 1-4 NB = 12682.4008 1-4 EEL = 163392.6545 VDWAALS = 87767.7025 EELEC = -1235071.2878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 45895.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702994.2098 EKtot = 193890.2825 EPtot = -896884.4923 BOND = 9833.9435 ANGLE = 26351.8182 DIHED = 38038.2545 1-4 NB = 12667.5935 1-4 EEL = 163053.6563 VDWAALS = 88589.9522 EELEC = -1235419.7104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 45896.000 TEMP(K) = 304.00 PRESS = 0.0 Etot = -702993.8912 EKtot = 194273.9844 EPtot = -897267.8756 BOND = 10031.9019 ANGLE = 26214.8636 DIHED = 37931.5528 1-4 NB = 12623.3137 1-4 EEL = 163006.5099 VDWAALS = 88730.2947 EELEC = -1235806.3122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 45897.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702993.3758 EKtot = 193879.2967 EPtot = -896872.6725 BOND = 10127.1566 ANGLE = 26163.3367 DIHED = 37964.4101 1-4 NB = 12585.5330 1-4 EEL = 163089.1160 VDWAALS = 88436.3680 EELEC = -1235238.5929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 45898.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702993.8178 EKtot = 193780.9408 EPtot = -896774.7586 BOND = 9989.1051 ANGLE = 26292.3455 DIHED = 38100.7144 1-4 NB = 12587.3083 1-4 EEL = 162904.5341 VDWAALS = 88218.7269 EELEC = -1234867.4928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 45899.000 TEMP(K) = 303.98 PRESS = 0.0 Etot = -702995.5837 EKtot = 194261.5566 EPtot = -897257.1403 BOND = 9825.0793 ANGLE = 26193.7875 DIHED = 37997.0740 1-4 NB = 12570.7164 1-4 EEL = 163108.1099 VDWAALS = 88169.5708 EELEC = -1235121.4782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 45900.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702989.8705 EKtot = 193849.7440 EPtot = -896839.6145 BOND = 9893.2760 ANGLE = 26317.3638 DIHED = 38009.3844 1-4 NB = 12656.1503 1-4 EEL = 163171.7967 VDWAALS = 88676.8776 EELEC = -1235564.4632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 45901.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702989.5301 EKtot = 193617.2415 EPtot = -896606.7716 BOND = 9871.7508 ANGLE = 26261.0628 DIHED = 37901.0512 1-4 NB = 12562.8445 1-4 EEL = 163157.0212 VDWAALS = 87916.0842 EELEC = -1234276.5862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 45902.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -702993.6975 EKtot = 193390.7808 EPtot = -896384.4783 BOND = 9941.9843 ANGLE = 26418.2706 DIHED = 37909.9099 1-4 NB = 12626.3089 1-4 EEL = 163172.1986 VDWAALS = 88240.9818 EELEC = -1234694.1324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 45903.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -702994.7333 EKtot = 193366.1692 EPtot = -896360.9025 BOND = 9829.1558 ANGLE = 26399.4893 DIHED = 38047.7466 1-4 NB = 12712.1782 1-4 EEL = 163281.9619 VDWAALS = 88267.9939 EELEC = -1234899.4283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 45904.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702993.1869 EKtot = 193778.3190 EPtot = -896771.5059 BOND = 9759.1552 ANGLE = 26173.9156 DIHED = 38068.6382 1-4 NB = 12669.2147 1-4 EEL = 163275.1304 VDWAALS = 87727.6060 EELEC = -1234445.1660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 45905.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -702991.3973 EKtot = 193981.5525 EPtot = -896972.9498 BOND = 9762.2090 ANGLE = 26249.8833 DIHED = 38095.1158 1-4 NB = 12624.9891 1-4 EEL = 163182.9828 VDWAALS = 87825.1254 EELEC = -1234713.2552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 45906.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702996.5631 EKtot = 193719.5015 EPtot = -896716.0645 BOND = 9922.0613 ANGLE = 26250.8539 DIHED = 37968.8620 1-4 NB = 12666.2382 1-4 EEL = 163221.5519 VDWAALS = 88266.7859 EELEC = -1235012.4177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 45907.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702992.9215 EKtot = 193656.4053 EPtot = -896649.3268 BOND = 9870.9505 ANGLE = 26297.0406 DIHED = 37932.2917 1-4 NB = 12621.4286 1-4 EEL = 163370.9219 VDWAALS = 88466.4196 EELEC = -1235208.3797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 45908.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -702996.2916 EKtot = 193443.9451 EPtot = -896440.2367 BOND = 9931.1116 ANGLE = 26371.0500 DIHED = 37950.0353 1-4 NB = 12575.2334 1-4 EEL = 163011.8211 VDWAALS = 88575.1090 EELEC = -1234854.5972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 45909.000 TEMP(K) = 304.09 PRESS = 0.0 Etot = -702993.1144 EKtot = 194331.5689 EPtot = -897324.6833 BOND = 9814.0726 ANGLE = 26344.3857 DIHED = 37975.1931 1-4 NB = 12701.0938 1-4 EEL = 163129.9358 VDWAALS = 87520.9920 EELEC = -1234810.3564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 45910.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702993.5638 EKtot = 193776.1338 EPtot = -896769.6976 BOND = 9979.4960 ANGLE = 26285.9433 DIHED = 37985.5480 1-4 NB = 12696.0853 1-4 EEL = 163158.1017 VDWAALS = 88002.7100 EELEC = -1234877.5819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 45911.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -702994.2142 EKtot = 194115.0324 EPtot = -897109.2466 BOND = 9821.6325 ANGLE = 26249.8638 DIHED = 38116.2012 1-4 NB = 12710.7546 1-4 EEL = 163046.3273 VDWAALS = 88802.7367 EELEC = -1235856.7627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 45912.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -702989.5216 EKtot = 194163.5452 EPtot = -897153.0668 BOND = 9958.0955 ANGLE = 26311.0500 DIHED = 37898.1606 1-4 NB = 12524.6005 1-4 EEL = 163123.0297 VDWAALS = 87977.1845 EELEC = -1234945.1876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 45913.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702987.7893 EKtot = 193547.6561 EPtot = -896535.4454 BOND = 9978.3642 ANGLE = 26223.8637 DIHED = 38022.9792 1-4 NB = 12652.2921 1-4 EEL = 163221.8928 VDWAALS = 88178.4257 EELEC = -1234813.2632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 45914.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702993.2102 EKtot = 193637.7654 EPtot = -896630.9756 BOND = 9874.2599 ANGLE = 26183.3239 DIHED = 37984.6492 1-4 NB = 12594.0260 1-4 EEL = 163154.8280 VDWAALS = 87940.5721 EELEC = -1234362.6347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 45915.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -702996.0906 EKtot = 194101.6142 EPtot = -897097.7048 BOND = 9869.0785 ANGLE = 26482.1635 DIHED = 37964.0091 1-4 NB = 12701.2032 1-4 EEL = 163098.2861 VDWAALS = 88334.9610 EELEC = -1235547.4062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 45916.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -702991.5782 EKtot = 193530.6463 EPtot = -896522.2246 BOND = 9917.4229 ANGLE = 26276.8782 DIHED = 37982.0676 1-4 NB = 12688.2786 1-4 EEL = 163272.9340 VDWAALS = 88483.9658 EELEC = -1235143.7717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 45917.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -702990.3451 EKtot = 193313.4903 EPtot = -896303.8354 BOND = 10005.0689 ANGLE = 26217.9722 DIHED = 37943.4845 1-4 NB = 12647.6608 1-4 EEL = 163238.6115 VDWAALS = 87890.1561 EELEC = -1234246.7895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 45918.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -702994.3852 EKtot = 193433.1975 EPtot = -896427.5828 BOND = 9941.4656 ANGLE = 26350.3086 DIHED = 37995.2404 1-4 NB = 12611.6349 1-4 EEL = 163084.9453 VDWAALS = 88159.4003 EELEC = -1234570.5778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 45919.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702993.5651 EKtot = 193922.4190 EPtot = -896915.9841 BOND = 10097.1018 ANGLE = 26372.5230 DIHED = 37983.9763 1-4 NB = 12598.5459 1-4 EEL = 163081.7784 VDWAALS = 88552.5502 EELEC = -1235602.4596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 45920.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702994.0652 EKtot = 193910.9563 EPtot = -896905.0215 BOND = 9909.0700 ANGLE = 26374.3189 DIHED = 38073.8465 1-4 NB = 12539.5048 1-4 EEL = 163010.5267 VDWAALS = 87782.1040 EELEC = -1234594.3926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 45921.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702995.6773 EKtot = 193549.8708 EPtot = -896545.5481 BOND = 10041.7707 ANGLE = 26397.1594 DIHED = 38061.2173 1-4 NB = 12639.1126 1-4 EEL = 163137.8154 VDWAALS = 88240.5877 EELEC = -1235063.2112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 45922.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702994.3967 EKtot = 194055.9931 EPtot = -897050.3899 BOND = 10077.4088 ANGLE = 26325.4615 DIHED = 37925.0394 1-4 NB = 12601.2348 1-4 EEL = 163052.7848 VDWAALS = 88979.0606 EELEC = -1236011.3797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 45923.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702995.9740 EKtot = 193888.2161 EPtot = -896884.1901 BOND = 9918.9513 ANGLE = 26387.7084 DIHED = 37969.8029 1-4 NB = 12588.9556 1-4 EEL = 163235.7546 VDWAALS = 87943.1740 EELEC = -1234928.5369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 45924.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702994.0453 EKtot = 193579.9657 EPtot = -896574.0110 BOND = 10033.2640 ANGLE = 26343.1334 DIHED = 37894.9659 1-4 NB = 12562.9171 1-4 EEL = 163058.5886 VDWAALS = 87922.5462 EELEC = -1234389.4261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 45925.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -702991.0299 EKtot = 193084.1631 EPtot = -896075.1930 BOND = 10088.7711 ANGLE = 26406.6355 DIHED = 38141.4668 1-4 NB = 12757.7243 1-4 EEL = 163162.5275 VDWAALS = 87859.7777 EELEC = -1234492.0959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 45926.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -702995.4491 EKtot = 194181.6446 EPtot = -897177.0937 BOND = 9883.2212 ANGLE = 26346.7942 DIHED = 38022.8789 1-4 NB = 12647.0089 1-4 EEL = 163210.0920 VDWAALS = 88798.0009 EELEC = -1236085.0897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 45927.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702994.3701 EKtot = 193672.3058 EPtot = -896666.6759 BOND = 9979.5851 ANGLE = 26311.9985 DIHED = 38006.5656 1-4 NB = 12541.0676 1-4 EEL = 162997.1070 VDWAALS = 88400.4242 EELEC = -1234903.4240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 45928.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702991.2189 EKtot = 193713.2436 EPtot = -896704.4625 BOND = 10131.9456 ANGLE = 26243.6518 DIHED = 38001.5529 1-4 NB = 12642.5597 1-4 EEL = 163218.9021 VDWAALS = 88131.3997 EELEC = -1235074.4743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 45929.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -702993.2875 EKtot = 193738.5607 EPtot = -896731.8481 BOND = 10070.0036 ANGLE = 26345.7101 DIHED = 38024.8866 1-4 NB = 12582.9326 1-4 EEL = 162874.7162 VDWAALS = 87919.4141 EELEC = -1234549.5114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 45930.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -702992.3140 EKtot = 194143.7486 EPtot = -897136.0626 BOND = 9914.5991 ANGLE = 26086.8352 DIHED = 37957.1084 1-4 NB = 12679.5092 1-4 EEL = 163213.1940 VDWAALS = 87977.6088 EELEC = -1234964.9173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 45931.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -702989.3450 EKtot = 193208.5883 EPtot = -896197.9333 BOND = 9878.4789 ANGLE = 26568.0915 DIHED = 37997.5979 1-4 NB = 12670.8468 1-4 EEL = 163123.4230 VDWAALS = 87928.6339 EELEC = -1234365.0054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 45932.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702988.6800 EKtot = 193516.5235 EPtot = -896505.2036 BOND = 9985.7156 ANGLE = 26312.5124 DIHED = 37984.6399 1-4 NB = 12668.7100 1-4 EEL = 163098.0906 VDWAALS = 88386.2551 EELEC = -1234941.1272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 45933.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702997.8430 EKtot = 193560.3851 EPtot = -896558.2281 BOND = 9815.6620 ANGLE = 26236.6930 DIHED = 38158.1395 1-4 NB = 12553.6442 1-4 EEL = 163143.4012 VDWAALS = 88337.8067 EELEC = -1234803.5745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 45934.000 TEMP(K) = 304.01 PRESS = 0.0 Etot = -702990.5429 EKtot = 194283.5110 EPtot = -897274.0538 BOND = 9879.9634 ANGLE = 26298.3343 DIHED = 37998.1448 1-4 NB = 12599.6505 1-4 EEL = 163151.0802 VDWAALS = 87455.3950 EELEC = -1234656.6221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 45935.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702988.6831 EKtot = 193636.1376 EPtot = -896624.8207 BOND = 9880.3223 ANGLE = 26276.5011 DIHED = 38042.5573 1-4 NB = 12695.2248 1-4 EEL = 163270.5214 VDWAALS = 88472.4861 EELEC = -1235262.4336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 45936.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702991.2061 EKtot = 193593.8844 EPtot = -896585.0906 BOND = 9957.8537 ANGLE = 26201.2797 DIHED = 38001.1798 1-4 NB = 12626.3484 1-4 EEL = 163126.2947 VDWAALS = 87468.4305 EELEC = -1233966.4773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 45937.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702993.9188 EKtot = 193645.6808 EPtot = -896639.5996 BOND = 9888.3846 ANGLE = 26382.5127 DIHED = 38087.4446 1-4 NB = 12633.7096 1-4 EEL = 163073.3667 VDWAALS = 87673.0816 EELEC = -1234378.0995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 45938.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702991.6820 EKtot = 193826.1732 EPtot = -896817.8552 BOND = 9978.6298 ANGLE = 26456.2010 DIHED = 38039.5689 1-4 NB = 12608.3723 1-4 EEL = 163236.2162 VDWAALS = 88251.6042 EELEC = -1235388.4476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 45939.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702994.4601 EKtot = 193933.7361 EPtot = -896928.1962 BOND = 9999.1754 ANGLE = 26344.5202 DIHED = 37965.5566 1-4 NB = 12562.2155 1-4 EEL = 163050.6027 VDWAALS = 89171.6667 EELEC = -1236021.9332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 45940.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702989.0478 EKtot = 193716.0496 EPtot = -896705.0974 BOND = 9902.8430 ANGLE = 26323.1256 DIHED = 38089.8157 1-4 NB = 12598.2634 1-4 EEL = 163012.4300 VDWAALS = 88118.2754 EELEC = -1234749.8505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 45941.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -702990.5478 EKtot = 193441.8582 EPtot = -896432.4060 BOND = 10016.8419 ANGLE = 26286.7454 DIHED = 37988.6592 1-4 NB = 12658.3790 1-4 EEL = 163299.2406 VDWAALS = 88328.8196 EELEC = -1235011.0917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 45942.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702992.9606 EKtot = 193809.7008 EPtot = -896802.6614 BOND = 10025.4002 ANGLE = 26252.1152 DIHED = 38142.7060 1-4 NB = 12629.3354 1-4 EEL = 163062.1345 VDWAALS = 88553.0881 EELEC = -1235467.4407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 45943.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -702992.9413 EKtot = 193434.4564 EPtot = -896427.3977 BOND = 10044.5016 ANGLE = 26233.3201 DIHED = 37985.3804 1-4 NB = 12582.1240 1-4 EEL = 163183.3729 VDWAALS = 88255.1856 EELEC = -1234711.2823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 45944.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -702992.9083 EKtot = 193379.7124 EPtot = -896372.6207 BOND = 9952.3843 ANGLE = 26359.5454 DIHED = 38089.7950 1-4 NB = 12612.4820 1-4 EEL = 162912.9867 VDWAALS = 88782.8139 EELEC = -1235082.6280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 45945.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -702996.5427 EKtot = 194000.4078 EPtot = -896996.9505 BOND = 9965.6705 ANGLE = 25986.1694 DIHED = 37901.3809 1-4 NB = 12597.2493 1-4 EEL = 163225.8318 VDWAALS = 88332.9750 EELEC = -1235006.2274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 45946.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702995.4469 EKtot = 193814.8792 EPtot = -896810.3261 BOND = 9953.8444 ANGLE = 26390.7418 DIHED = 37961.9573 1-4 NB = 12620.9789 1-4 EEL = 163061.9909 VDWAALS = 88360.9688 EELEC = -1235160.8082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 45947.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702994.1116 EKtot = 193874.3919 EPtot = -896868.5034 BOND = 9996.2855 ANGLE = 26426.4467 DIHED = 38021.8623 1-4 NB = 12664.7693 1-4 EEL = 163082.9278 VDWAALS = 87497.3688 EELEC = -1234558.1640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 45948.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702990.7249 EKtot = 193598.0245 EPtot = -896588.7494 BOND = 9918.5759 ANGLE = 26482.6103 DIHED = 37983.5118 1-4 NB = 12610.6607 1-4 EEL = 162982.2359 VDWAALS = 88559.6238 EELEC = -1235125.9677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 45949.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702992.6232 EKtot = 193554.3058 EPtot = -896546.9290 BOND = 9930.5644 ANGLE = 26534.8936 DIHED = 38082.4647 1-4 NB = 12647.7182 1-4 EEL = 163007.4921 VDWAALS = 87853.6880 EELEC = -1234603.7499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 45950.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702993.4201 EKtot = 193780.7602 EPtot = -896774.1803 BOND = 9906.4366 ANGLE = 26363.0377 DIHED = 37987.0935 1-4 NB = 12712.1102 1-4 EEL = 163081.7569 VDWAALS = 87872.9289 EELEC = -1234697.5441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 45951.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702992.9739 EKtot = 193515.3529 EPtot = -896508.3269 BOND = 9952.2025 ANGLE = 26224.2042 DIHED = 37897.1123 1-4 NB = 12619.2089 1-4 EEL = 163039.3541 VDWAALS = 88356.5472 EELEC = -1234596.9561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 45952.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702993.6228 EKtot = 193688.0602 EPtot = -896681.6831 BOND = 9860.7643 ANGLE = 26153.1271 DIHED = 38001.2636 1-4 NB = 12613.2697 1-4 EEL = 163097.6330 VDWAALS = 87843.1727 EELEC = -1234250.9134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 45953.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -702989.3622 EKtot = 192823.9817 EPtot = -895813.3439 BOND = 10049.2682 ANGLE = 26340.0943 DIHED = 37979.8146 1-4 NB = 12579.6827 1-4 EEL = 163121.6795 VDWAALS = 87945.7219 EELEC = -1233829.6052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 45954.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702994.6896 EKtot = 193822.0305 EPtot = -896816.7201 BOND = 9894.6999 ANGLE = 26138.6928 DIHED = 38015.9174 1-4 NB = 12619.0780 1-4 EEL = 162941.5839 VDWAALS = 87903.9465 EELEC = -1234330.6385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 45955.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702993.4100 EKtot = 193587.1294 EPtot = -896580.5393 BOND = 9942.6528 ANGLE = 26410.3976 DIHED = 38079.5528 1-4 NB = 12574.0448 1-4 EEL = 163063.4403 VDWAALS = 87967.1021 EELEC = -1234617.7296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 45956.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -702996.1239 EKtot = 194067.0740 EPtot = -897063.1979 BOND = 9933.4360 ANGLE = 26381.8066 DIHED = 37985.6366 1-4 NB = 12623.2180 1-4 EEL = 163034.3977 VDWAALS = 88199.4247 EELEC = -1235221.1176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 45957.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702989.9042 EKtot = 193779.3434 EPtot = -896769.2475 BOND = 10024.1822 ANGLE = 26504.7628 DIHED = 37997.1079 1-4 NB = 12586.6803 1-4 EEL = 162854.5354 VDWAALS = 88895.5003 EELEC = -1235632.0165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 45958.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702994.1882 EKtot = 193627.4755 EPtot = -896621.6637 BOND = 9910.8429 ANGLE = 26307.5387 DIHED = 37949.6478 1-4 NB = 12627.1859 1-4 EEL = 163029.0528 VDWAALS = 87835.8826 EELEC = -1234281.8144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 45959.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702991.0775 EKtot = 193782.0427 EPtot = -896773.1203 BOND = 9871.5315 ANGLE = 26386.0404 DIHED = 38058.3240 1-4 NB = 12642.4427 1-4 EEL = 163128.1512 VDWAALS = 87999.7733 EELEC = -1234859.3834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 45960.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702992.5843 EKtot = 193867.5665 EPtot = -896860.1508 BOND = 10020.7264 ANGLE = 26212.9030 DIHED = 38005.1476 1-4 NB = 12660.7319 1-4 EEL = 163041.1411 VDWAALS = 87330.6472 EELEC = -1234131.4479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 45961.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -702994.8748 EKtot = 194089.1182 EPtot = -897083.9930 BOND = 9925.7908 ANGLE = 26085.2601 DIHED = 38174.1693 1-4 NB = 12647.5962 1-4 EEL = 163152.0962 VDWAALS = 88897.8634 EELEC = -1235966.7690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 45962.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -702993.3082 EKtot = 193325.5890 EPtot = -896318.8972 BOND = 9818.9814 ANGLE = 26288.7292 DIHED = 38057.2384 1-4 NB = 12689.6698 1-4 EEL = 163166.2213 VDWAALS = 87698.2931 EELEC = -1234038.0304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 45963.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702994.0184 EKtot = 193760.8392 EPtot = -896754.8576 BOND = 9847.9335 ANGLE = 26478.9161 DIHED = 38098.7933 1-4 NB = 12609.3568 1-4 EEL = 162944.2998 VDWAALS = 88235.9795 EELEC = -1234970.1367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 45964.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702993.7755 EKtot = 193640.2864 EPtot = -896634.0619 BOND = 9938.5005 ANGLE = 26347.0632 DIHED = 38048.0061 1-4 NB = 12640.1350 1-4 EEL = 163018.8610 VDWAALS = 88203.4400 EELEC = -1234830.0676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 45965.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -702992.6653 EKtot = 194087.1471 EPtot = -897079.8124 BOND = 9966.7755 ANGLE = 26228.5688 DIHED = 38183.5292 1-4 NB = 12585.0438 1-4 EEL = 163053.6743 VDWAALS = 88245.3301 EELEC = -1235342.7342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 45966.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702990.2358 EKtot = 193843.5319 EPtot = -896833.7677 BOND = 9932.5454 ANGLE = 26377.9459 DIHED = 38149.0483 1-4 NB = 12626.3098 1-4 EEL = 162987.3351 VDWAALS = 88140.3419 EELEC = -1235047.2941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 45967.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702988.7996 EKtot = 193859.7114 EPtot = -896848.5110 BOND = 10076.4079 ANGLE = 26274.6154 DIHED = 38016.2783 1-4 NB = 12638.4078 1-4 EEL = 162998.4252 VDWAALS = 88465.3638 EELEC = -1235318.0093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 45968.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702990.7677 EKtot = 193859.2045 EPtot = -896849.9722 BOND = 10021.6985 ANGLE = 26457.8362 DIHED = 38112.7237 1-4 NB = 12585.3595 1-4 EEL = 163085.3582 VDWAALS = 88363.0613 EELEC = -1235476.0097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 45969.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -702994.7420 EKtot = 194038.9107 EPtot = -897033.6526 BOND = 10044.6560 ANGLE = 26248.4567 DIHED = 38079.2731 1-4 NB = 12615.7436 1-4 EEL = 163068.5782 VDWAALS = 87774.9169 EELEC = -1234865.2772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 45970.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -702994.8217 EKtot = 194147.0980 EPtot = -897141.9197 BOND = 9864.7928 ANGLE = 26539.9089 DIHED = 38019.1206 1-4 NB = 12650.8304 1-4 EEL = 163185.1385 VDWAALS = 88317.5280 EELEC = -1235719.2389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 45971.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702995.6147 EKtot = 193682.6489 EPtot = -896678.2636 BOND = 10031.0471 ANGLE = 26302.4023 DIHED = 38055.6302 1-4 NB = 12636.7521 1-4 EEL = 163023.4955 VDWAALS = 88533.2576 EELEC = -1235260.8483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 45972.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702992.3880 EKtot = 193788.7970 EPtot = -896781.1850 BOND = 9812.2086 ANGLE = 26271.6991 DIHED = 37942.9777 1-4 NB = 12672.5982 1-4 EEL = 163215.9474 VDWAALS = 88443.5886 EELEC = -1235140.2046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 45973.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702990.3040 EKtot = 193854.5501 EPtot = -896844.8541 BOND = 10123.6534 ANGLE = 26260.2116 DIHED = 38064.4298 1-4 NB = 12623.6662 1-4 EEL = 162925.0030 VDWAALS = 88217.0059 EELEC = -1235058.8241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 45974.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -702988.2429 EKtot = 193340.4912 EPtot = -896328.7340 BOND = 10107.1017 ANGLE = 26406.3718 DIHED = 38011.5288 1-4 NB = 12598.8169 1-4 EEL = 163086.5808 VDWAALS = 89063.8913 EELEC = -1235603.0253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 45975.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702987.6066 EKtot = 193768.5871 EPtot = -896756.1937 BOND = 9968.5584 ANGLE = 26464.4162 DIHED = 38097.8373 1-4 NB = 12672.6943 1-4 EEL = 162954.6036 VDWAALS = 87622.1259 EELEC = -1234536.4294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 45976.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -702991.2733 EKtot = 193977.3469 EPtot = -896968.6202 BOND = 10001.5640 ANGLE = 26441.2349 DIHED = 38018.0434 1-4 NB = 12611.3825 1-4 EEL = 163030.9679 VDWAALS = 88551.9395 EELEC = -1235623.7524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 45977.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -702991.4080 EKtot = 194167.2705 EPtot = -897158.6785 BOND = 9870.4704 ANGLE = 26311.5212 DIHED = 38017.8959 1-4 NB = 12559.5756 1-4 EEL = 163003.6862 VDWAALS = 87801.5903 EELEC = -1234723.4180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 45978.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -702987.8489 EKtot = 193423.9507 EPtot = -896411.7996 BOND = 9991.5416 ANGLE = 26305.7843 DIHED = 38095.1613 1-4 NB = 12556.9016 1-4 EEL = 162999.0106 VDWAALS = 88109.1060 EELEC = -1234469.3049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 45979.000 TEMP(K) = 304.03 PRESS = 0.0 Etot = -702991.2833 EKtot = 194296.1104 EPtot = -897287.3937 BOND = 9823.9558 ANGLE = 26456.9217 DIHED = 37968.9034 1-4 NB = 12583.4073 1-4 EEL = 163109.1330 VDWAALS = 88275.6917 EELEC = -1235505.4065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 45980.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702990.9271 EKtot = 193835.7584 EPtot = -896826.6855 BOND = 9892.8156 ANGLE = 26086.6302 DIHED = 38073.4798 1-4 NB = 12646.8447 1-4 EEL = 163104.5369 VDWAALS = 88758.3558 EELEC = -1235389.3484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 45981.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -702990.5865 EKtot = 194154.2001 EPtot = -897144.7866 BOND = 10128.3171 ANGLE = 26124.5200 DIHED = 37949.0016 1-4 NB = 12668.3431 1-4 EEL = 163128.1330 VDWAALS = 87881.9230 EELEC = -1235025.0244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 45982.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -702987.9030 EKtot = 193563.4592 EPtot = -896551.3622 BOND = 9922.4586 ANGLE = 26472.9669 DIHED = 38035.8867 1-4 NB = 12635.8938 1-4 EEL = 163104.3137 VDWAALS = 88372.4743 EELEC = -1235095.3561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 45983.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -702991.0578 EKtot = 194141.6664 EPtot = -897132.7243 BOND = 10006.7120 ANGLE = 26244.4099 DIHED = 37968.5055 1-4 NB = 12625.9970 1-4 EEL = 163194.7676 VDWAALS = 88501.2119 EELEC = -1235674.3282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 45984.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702993.0978 EKtot = 193862.1305 EPtot = -896855.2284 BOND = 9908.4841 ANGLE = 26234.6673 DIHED = 38047.8827 1-4 NB = 12601.9519 1-4 EEL = 163067.3017 VDWAALS = 88105.6175 EELEC = -1234821.1335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 45985.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702989.2396 EKtot = 193681.5244 EPtot = -896670.7640 BOND = 9977.9735 ANGLE = 26252.2055 DIHED = 37912.4965 1-4 NB = 12620.6499 1-4 EEL = 162902.0976 VDWAALS = 88330.6480 EELEC = -1234666.8351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 45986.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702989.6282 EKtot = 193675.8550 EPtot = -896665.4832 BOND = 10005.2453 ANGLE = 26400.1900 DIHED = 38063.2991 1-4 NB = 12611.4035 1-4 EEL = 163046.4100 VDWAALS = 87941.1708 EELEC = -1234733.2019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 45987.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -702986.6361 EKtot = 192887.6592 EPtot = -895874.2953 BOND = 10017.2102 ANGLE = 26581.6377 DIHED = 38092.2175 1-4 NB = 12535.9396 1-4 EEL = 162935.4897 VDWAALS = 87534.5571 EELEC = -1233571.3471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 45988.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -702991.5701 EKtot = 193315.1395 EPtot = -896306.7096 BOND = 9974.2150 ANGLE = 26504.9466 DIHED = 38042.1798 1-4 NB = 12643.1003 1-4 EEL = 162921.8094 VDWAALS = 88040.4072 EELEC = -1234433.3679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 45989.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -702998.2445 EKtot = 194166.2797 EPtot = -897164.5242 BOND = 10002.4199 ANGLE = 26114.5427 DIHED = 38060.8147 1-4 NB = 12592.8476 1-4 EEL = 162992.1585 VDWAALS = 88173.6444 EELEC = -1235100.9520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 45990.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702994.4834 EKtot = 193786.9781 EPtot = -896781.4615 BOND = 9966.6421 ANGLE = 26089.1478 DIHED = 37955.4204 1-4 NB = 12730.3098 1-4 EEL = 163128.6991 VDWAALS = 87890.1203 EELEC = -1234541.8010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 45991.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702991.8822 EKtot = 193707.0839 EPtot = -896698.9662 BOND = 9959.6527 ANGLE = 26298.1537 DIHED = 38016.4996 1-4 NB = 12575.6580 1-4 EEL = 163112.6488 VDWAALS = 87173.6841 EELEC = -1233835.2630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 45992.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -702996.2915 EKtot = 194145.5887 EPtot = -897141.8802 BOND = 9848.4178 ANGLE = 26241.1810 DIHED = 37990.8187 1-4 NB = 12687.1879 1-4 EEL = 163156.9254 VDWAALS = 88339.8179 EELEC = -1235406.2288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 45993.000 TEMP(K) = 303.94 PRESS = 0.0 Etot = -702992.2430 EKtot = 194238.7663 EPtot = -897231.0093 BOND = 9955.2922 ANGLE = 26281.7502 DIHED = 38009.2572 1-4 NB = 12616.7508 1-4 EEL = 162998.5718 VDWAALS = 88443.8601 EELEC = -1235536.4917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 45994.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702995.2172 EKtot = 193777.0016 EPtot = -896772.2188 BOND = 9877.0439 ANGLE = 26297.4052 DIHED = 37991.4251 1-4 NB = 12656.8643 1-4 EEL = 163205.5550 VDWAALS = 87968.8044 EELEC = -1234769.3165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 45995.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702991.7979 EKtot = 193943.7894 EPtot = -896935.5873 BOND = 9887.6162 ANGLE = 26383.2457 DIHED = 38028.2637 1-4 NB = 12633.4840 1-4 EEL = 163071.7994 VDWAALS = 88455.9255 EELEC = -1235395.9219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 45996.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702993.2553 EKtot = 193687.7234 EPtot = -896680.9787 BOND = 10000.4661 ANGLE = 26370.0587 DIHED = 37927.4209 1-4 NB = 12717.3994 1-4 EEL = 163155.7286 VDWAALS = 88846.6204 EELEC = -1235698.6729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 45997.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702991.7766 EKtot = 193831.2841 EPtot = -896823.0607 BOND = 10037.5809 ANGLE = 26343.3888 DIHED = 37979.8556 1-4 NB = 12651.9169 1-4 EEL = 163107.3584 VDWAALS = 88415.1755 EELEC = -1235358.3368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 45998.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -702996.9063 EKtot = 193991.1710 EPtot = -896988.0772 BOND = 9815.2568 ANGLE = 26124.2469 DIHED = 38090.1222 1-4 NB = 12607.2225 1-4 EEL = 163254.6466 VDWAALS = 87838.8932 EELEC = -1234718.4654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 45999.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702991.6377 EKtot = 193727.2933 EPtot = -896718.9310 BOND = 10043.7927 ANGLE = 26534.3289 DIHED = 37953.2868 1-4 NB = 12602.2553 1-4 EEL = 163221.0565 VDWAALS = 88901.5356 EELEC = -1235975.1868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 46000.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702991.5199 EKtot = 193646.5135 EPtot = -896638.0334 BOND = 10060.0480 ANGLE = 26433.8263 DIHED = 38105.1510 1-4 NB = 12603.5090 1-4 EEL = 163326.3158 VDWAALS = 87465.9824 EELEC = -1234632.8659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 46001.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702991.1262 EKtot = 193556.9825 EPtot = -896548.1087 BOND = 10124.6754 ANGLE = 26412.4165 DIHED = 38032.3089 1-4 NB = 12609.9992 1-4 EEL = 162944.6073 VDWAALS = 87798.4429 EELEC = -1234470.5588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 46002.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702994.4568 EKtot = 193799.4963 EPtot = -896793.9531 BOND = 9973.8343 ANGLE = 26425.6257 DIHED = 38061.4825 1-4 NB = 12529.3705 1-4 EEL = 163023.8408 VDWAALS = 87131.0271 EELEC = -1233939.1339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 46003.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702994.3119 EKtot = 193815.6442 EPtot = -896809.9561 BOND = 10010.5540 ANGLE = 26288.0897 DIHED = 37973.3395 1-4 NB = 12628.9143 1-4 EEL = 162868.7757 VDWAALS = 87790.5688 EELEC = -1234370.1982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 46004.000 TEMP(K) = 304.47 PRESS = 0.0 Etot = -702998.6080 EKtot = 194574.8798 EPtot = -897573.4878 BOND = 9991.0000 ANGLE = 26150.9981 DIHED = 37903.6841 1-4 NB = 12719.0959 1-4 EEL = 163180.3711 VDWAALS = 88762.2390 EELEC = -1236280.8759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 46005.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702995.3102 EKtot = 193707.8965 EPtot = -896703.2067 BOND = 9816.1158 ANGLE = 26279.3148 DIHED = 37916.0286 1-4 NB = 12691.9092 1-4 EEL = 163199.4276 VDWAALS = 88534.6730 EELEC = -1235140.6756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 46006.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702993.8210 EKtot = 193613.2684 EPtot = -896607.0893 BOND = 10010.8810 ANGLE = 26403.2644 DIHED = 38017.7520 1-4 NB = 12669.2879 1-4 EEL = 163090.9576 VDWAALS = 88041.5803 EELEC = -1234840.8125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 46007.000 TEMP(K) = 304.03 PRESS = 0.0 Etot = -702992.3939 EKtot = 194292.9712 EPtot = -897285.3652 BOND = 10006.6646 ANGLE = 26367.7267 DIHED = 38037.4576 1-4 NB = 12665.9235 1-4 EEL = 163257.6904 VDWAALS = 88027.2828 EELEC = -1235648.1107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 46008.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702994.2713 EKtot = 193867.6180 EPtot = -896861.8893 BOND = 9965.6819 ANGLE = 26381.3209 DIHED = 37992.4257 1-4 NB = 12594.4030 1-4 EEL = 163018.4740 VDWAALS = 89219.0483 EELEC = -1236033.2430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 46009.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702994.9016 EKtot = 193600.0817 EPtot = -896594.9833 BOND = 9891.4124 ANGLE = 26369.5479 DIHED = 37918.7088 1-4 NB = 12569.3570 1-4 EEL = 163056.5298 VDWAALS = 87582.1887 EELEC = -1233982.7279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 46010.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702993.4038 EKtot = 193885.6540 EPtot = -896879.0578 BOND = 10003.7564 ANGLE = 26290.8968 DIHED = 37917.7850 1-4 NB = 12613.0837 1-4 EEL = 163183.7573 VDWAALS = 87792.5288 EELEC = -1234680.8658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 46011.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702991.9504 EKtot = 193662.3441 EPtot = -896654.2945 BOND = 9963.3100 ANGLE = 26399.4748 DIHED = 37985.5363 1-4 NB = 12591.0850 1-4 EEL = 162983.8398 VDWAALS = 88176.5812 EELEC = -1234754.1216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 46012.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702990.6333 EKtot = 193937.4095 EPtot = -896928.0428 BOND = 9856.4063 ANGLE = 26237.8397 DIHED = 38014.8434 1-4 NB = 12588.3926 1-4 EEL = 163240.2953 VDWAALS = 88167.1813 EELEC = -1235033.0013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 46013.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702992.3640 EKtot = 193643.2943 EPtot = -896635.6584 BOND = 10108.0352 ANGLE = 26148.8842 DIHED = 38046.6903 1-4 NB = 12636.5876 1-4 EEL = 163063.7025 VDWAALS = 88372.0708 EELEC = -1235011.6289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 46014.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -702991.7671 EKtot = 193384.1283 EPtot = -896375.8954 BOND = 9935.6499 ANGLE = 26202.1463 DIHED = 37918.2751 1-4 NB = 12636.3746 1-4 EEL = 163208.7165 VDWAALS = 88132.3365 EELEC = -1234409.3944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 46015.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -702987.6763 EKtot = 193390.8607 EPtot = -896378.5370 BOND = 9896.3858 ANGLE = 26239.7080 DIHED = 37939.6801 1-4 NB = 12624.8734 1-4 EEL = 163154.4933 VDWAALS = 88020.9275 EELEC = -1234254.6050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 46016.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702986.3779 EKtot = 193802.2043 EPtot = -896788.5822 BOND = 10024.8892 ANGLE = 26243.4552 DIHED = 37957.6431 1-4 NB = 12629.7822 1-4 EEL = 163183.9326 VDWAALS = 87170.0719 EELEC = -1233998.3564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 46017.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -702988.8658 EKtot = 193408.7093 EPtot = -896397.5750 BOND = 9991.5384 ANGLE = 26052.6703 DIHED = 37989.3403 1-4 NB = 12655.9268 1-4 EEL = 163304.1556 VDWAALS = 88313.1326 EELEC = -1234704.3391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 46018.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702988.6744 EKtot = 193664.4455 EPtot = -896653.1200 BOND = 10020.7300 ANGLE = 26156.9232 DIHED = 37978.7643 1-4 NB = 12620.5847 1-4 EEL = 163157.5370 VDWAALS = 87844.0089 EELEC = -1234431.6680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 46019.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -702989.7857 EKtot = 193881.8008 EPtot = -896871.5865 BOND = 9942.0802 ANGLE = 26205.2240 DIHED = 38126.6381 1-4 NB = 12681.4382 1-4 EEL = 163022.4018 VDWAALS = 88364.5320 EELEC = -1235213.9008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 46020.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702990.1484 EKtot = 193786.7894 EPtot = -896776.9378 BOND = 10066.2219 ANGLE = 26210.7473 DIHED = 37897.5899 1-4 NB = 12649.3890 1-4 EEL = 163202.3858 VDWAALS = 88824.5457 EELEC = -1235627.8173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 46021.000 TEMP(K) = 303.87 PRESS = 0.0 Etot = -702992.9146 EKtot = 194192.6164 EPtot = -897185.5310 BOND = 10156.6566 ANGLE = 26122.6352 DIHED = 38063.0888 1-4 NB = 12631.6534 1-4 EEL = 163055.5737 VDWAALS = 88151.5104 EELEC = -1235366.6491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 46022.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -702993.5563 EKtot = 193406.0347 EPtot = -896399.5911 BOND = 9878.6516 ANGLE = 26229.5315 DIHED = 38072.8327 1-4 NB = 12631.2273 1-4 EEL = 163066.1905 VDWAALS = 88653.4086 EELEC = -1234931.4332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 46023.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -702987.9579 EKtot = 193247.8862 EPtot = -896235.8441 BOND = 9978.7444 ANGLE = 26414.4101 DIHED = 38079.7422 1-4 NB = 12572.7934 1-4 EEL = 162988.0792 VDWAALS = 88573.2697 EELEC = -1234842.8830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 46024.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -702990.2877 EKtot = 193405.5729 EPtot = -896395.8606 BOND = 9943.1266 ANGLE = 26183.7746 DIHED = 37919.6425 1-4 NB = 12601.4396 1-4 EEL = 163073.1986 VDWAALS = 87471.4268 EELEC = -1233588.4693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 46025.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702992.4991 EKtot = 193579.1288 EPtot = -896571.6279 BOND = 9813.5056 ANGLE = 26217.7791 DIHED = 38052.7479 1-4 NB = 12633.1410 1-4 EEL = 163103.4359 VDWAALS = 88338.4539 EELEC = -1234730.6912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 46026.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702993.1057 EKtot = 193569.3833 EPtot = -896562.4890 BOND = 9940.4884 ANGLE = 26178.6957 DIHED = 38001.8900 1-4 NB = 12598.7394 1-4 EEL = 162908.4202 VDWAALS = 87830.3496 EELEC = -1234021.0723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 46027.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702991.9966 EKtot = 193763.9646 EPtot = -896755.9612 BOND = 9906.8785 ANGLE = 26079.8041 DIHED = 37976.9062 1-4 NB = 12669.8268 1-4 EEL = 163302.1678 VDWAALS = 88242.5915 EELEC = -1234934.1362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 46028.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702991.4852 EKtot = 193670.7653 EPtot = -896662.2505 BOND = 9982.8307 ANGLE = 26188.4767 DIHED = 38013.1829 1-4 NB = 12633.7255 1-4 EEL = 163067.1458 VDWAALS = 87828.1627 EELEC = -1234375.7747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 46029.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -702990.9890 EKtot = 193663.0546 EPtot = -896654.0436 BOND = 10031.9670 ANGLE = 26205.6941 DIHED = 38039.4180 1-4 NB = 12584.5239 1-4 EEL = 163122.8360 VDWAALS = 88927.7188 EELEC = -1235566.2015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 46030.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702991.0954 EKtot = 193676.7896 EPtot = -896667.8850 BOND = 9828.6602 ANGLE = 26084.5385 DIHED = 38047.7430 1-4 NB = 12634.9366 1-4 EEL = 163205.0143 VDWAALS = 87965.0107 EELEC = -1234433.7884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 46031.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702993.2727 EKtot = 193905.5195 EPtot = -896898.7922 BOND = 9948.4693 ANGLE = 26187.0144 DIHED = 38066.9823 1-4 NB = 12552.5924 1-4 EEL = 162905.9262 VDWAALS = 88118.8911 EELEC = -1234678.6678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 46032.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -702990.8338 EKtot = 193590.2892 EPtot = -896581.1231 BOND = 9881.4714 ANGLE = 26185.2214 DIHED = 38100.4169 1-4 NB = 12629.3372 1-4 EEL = 163198.2750 VDWAALS = 87947.4188 EELEC = -1234523.2637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 46033.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702993.2815 EKtot = 193697.2442 EPtot = -896690.5258 BOND = 9767.5451 ANGLE = 26082.0069 DIHED = 37983.2245 1-4 NB = 12621.4381 1-4 EEL = 163141.2157 VDWAALS = 87670.1944 EELEC = -1233956.1504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 46034.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -702991.0182 EKtot = 194062.3969 EPtot = -897053.4150 BOND = 9771.3594 ANGLE = 26046.1485 DIHED = 37945.9262 1-4 NB = 12669.9544 1-4 EEL = 163152.8496 VDWAALS = 88347.5185 EELEC = -1234987.1716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 46035.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -702988.9845 EKtot = 193015.0952 EPtot = -896004.0797 BOND = 9837.9270 ANGLE = 26066.5442 DIHED = 38080.0955 1-4 NB = 12601.9574 1-4 EEL = 163334.5265 VDWAALS = 88481.3453 EELEC = -1234406.4757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 46036.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -702991.9177 EKtot = 193329.3399 EPtot = -896321.2576 BOND = 9885.0256 ANGLE = 26282.4371 DIHED = 37922.7690 1-4 NB = 12666.2810 1-4 EEL = 163169.1060 VDWAALS = 87575.8606 EELEC = -1233822.7369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 46037.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702991.7684 EKtot = 193803.3323 EPtot = -896795.1008 BOND = 9915.5092 ANGLE = 26099.7222 DIHED = 38049.4774 1-4 NB = 12572.3465 1-4 EEL = 163169.9966 VDWAALS = 88998.0744 EELEC = -1235600.2270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 46038.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702993.7247 EKtot = 193680.4171 EPtot = -896674.1418 BOND = 9891.3402 ANGLE = 26097.0292 DIHED = 38022.3528 1-4 NB = 12586.5734 1-4 EEL = 163149.6437 VDWAALS = 87518.2569 EELEC = -1233939.3379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 46039.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -702988.0957 EKtot = 193081.0840 EPtot = -896069.1797 BOND = 9996.3141 ANGLE = 26324.6772 DIHED = 38123.8937 1-4 NB = 12563.4459 1-4 EEL = 162912.9727 VDWAALS = 87845.9027 EELEC = -1233836.3860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 46040.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -702994.0313 EKtot = 193785.8386 EPtot = -896779.8698 BOND = 9884.0869 ANGLE = 26130.1523 DIHED = 37927.5404 1-4 NB = 12588.1319 1-4 EEL = 163144.4634 VDWAALS = 88228.2345 EELEC = -1234682.4792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 46041.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702990.9276 EKtot = 193966.7844 EPtot = -896957.7119 BOND = 9870.8543 ANGLE = 26100.7727 DIHED = 38049.5064 1-4 NB = 12610.6647 1-4 EEL = 163034.1681 VDWAALS = 87585.7775 EELEC = -1234209.4557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 46042.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -702997.2312 EKtot = 193346.8613 EPtot = -896344.0925 BOND = 9973.4809 ANGLE = 26400.9002 DIHED = 38025.6467 1-4 NB = 12616.0796 1-4 EEL = 163251.0490 VDWAALS = 88333.4544 EELEC = -1234944.7033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 46043.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702994.1559 EKtot = 193937.9259 EPtot = -896932.0818 BOND = 9850.2787 ANGLE = 26201.1975 DIHED = 37955.0525 1-4 NB = 12705.9107 1-4 EEL = 163318.9596 VDWAALS = 87598.0641 EELEC = -1234561.5449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 46044.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702986.7531 EKtot = 193695.7081 EPtot = -896682.4612 BOND = 9948.3652 ANGLE = 26377.2607 DIHED = 38005.7465 1-4 NB = 12592.3722 1-4 EEL = 163238.9468 VDWAALS = 87418.5959 EELEC = -1234263.7485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 46045.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702991.5580 EKtot = 193548.7426 EPtot = -896540.3006 BOND = 9933.8047 ANGLE = 26322.8798 DIHED = 37910.0090 1-4 NB = 12561.7703 1-4 EEL = 163118.0093 VDWAALS = 87581.0923 EELEC = -1233967.8659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 46046.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -702993.0824 EKtot = 193356.7269 EPtot = -896349.8093 BOND = 10026.5893 ANGLE = 26296.0314 DIHED = 38030.5118 1-4 NB = 12584.8936 1-4 EEL = 163067.9296 VDWAALS = 87202.9767 EELEC = -1233558.7416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 46047.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702994.6751 EKtot = 193942.6241 EPtot = -896937.2992 BOND = 9897.8224 ANGLE = 26138.0267 DIHED = 38026.8396 1-4 NB = 12569.0106 1-4 EEL = 163142.1647 VDWAALS = 87590.0387 EELEC = -1234301.2017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 46048.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702996.2290 EKtot = 193746.6494 EPtot = -896742.8784 BOND = 9863.5633 ANGLE = 26296.2023 DIHED = 37915.0659 1-4 NB = 12676.8014 1-4 EEL = 163340.6457 VDWAALS = 89053.5910 EELEC = -1235888.7479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 46049.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702991.9111 EKtot = 193551.1025 EPtot = -896543.0136 BOND = 9786.2086 ANGLE = 26343.6335 DIHED = 37937.4016 1-4 NB = 12599.8405 1-4 EEL = 163300.1818 VDWAALS = 87285.0658 EELEC = -1233795.3454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 46050.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702992.9516 EKtot = 193558.6325 EPtot = -896551.5840 BOND = 9925.9509 ANGLE = 26221.0821 DIHED = 37984.2463 1-4 NB = 12610.2527 1-4 EEL = 163532.5622 VDWAALS = 87981.6603 EELEC = -1234807.3386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 46051.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702993.7111 EKtot = 193551.1692 EPtot = -896544.8804 BOND = 9835.5397 ANGLE = 26393.5799 DIHED = 37907.4469 1-4 NB = 12643.1918 1-4 EEL = 163190.4215 VDWAALS = 88797.6311 EELEC = -1235312.6912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 46052.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702994.8493 EKtot = 193955.7464 EPtot = -896950.5957 BOND = 10014.8436 ANGLE = 26274.8196 DIHED = 37962.4085 1-4 NB = 12549.0269 1-4 EEL = 162998.0166 VDWAALS = 87073.5091 EELEC = -1233823.2200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 46053.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702992.7744 EKtot = 193869.2104 EPtot = -896861.9847 BOND = 9916.6085 ANGLE = 26319.6619 DIHED = 37947.7946 1-4 NB = 12607.2248 1-4 EEL = 163238.8772 VDWAALS = 87890.1779 EELEC = -1234782.3295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 46054.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702991.1399 EKtot = 193572.7803 EPtot = -896563.9202 BOND = 10018.2297 ANGLE = 26085.1090 DIHED = 38060.9887 1-4 NB = 12590.1208 1-4 EEL = 163317.3175 VDWAALS = 87791.7649 EELEC = -1234427.4507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 46055.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702991.3593 EKtot = 193820.0425 EPtot = -896811.4018 BOND = 9905.7899 ANGLE = 26157.5004 DIHED = 37986.7523 1-4 NB = 12631.0011 1-4 EEL = 163329.1086 VDWAALS = 87957.0780 EELEC = -1234778.6320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 46056.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -702993.9631 EKtot = 193241.5379 EPtot = -896235.5010 BOND = 9930.1648 ANGLE = 26240.0454 DIHED = 38036.8503 1-4 NB = 12610.7435 1-4 EEL = 163210.4192 VDWAALS = 87808.6739 EELEC = -1234072.3982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 46057.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702992.4075 EKtot = 193673.1291 EPtot = -896665.5366 BOND = 9842.5377 ANGLE = 26391.8503 DIHED = 37928.5725 1-4 NB = 12657.2585 1-4 EEL = 163291.6268 VDWAALS = 87783.3878 EELEC = -1234560.7702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 46058.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702994.3094 EKtot = 193748.2862 EPtot = -896742.5956 BOND = 9947.2132 ANGLE = 26049.7520 DIHED = 37972.3189 1-4 NB = 12698.8049 1-4 EEL = 163231.1950 VDWAALS = 87784.1270 EELEC = -1234426.0067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 46059.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -702995.1016 EKtot = 194046.4187 EPtot = -897041.5203 BOND = 9947.7756 ANGLE = 26261.4261 DIHED = 38005.8142 1-4 NB = 12631.8485 1-4 EEL = 163161.3113 VDWAALS = 88619.5042 EELEC = -1235669.2002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 46060.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702993.9893 EKtot = 193604.5208 EPtot = -896598.5101 BOND = 9962.2736 ANGLE = 26087.9972 DIHED = 38064.3382 1-4 NB = 12563.6571 1-4 EEL = 163371.3238 VDWAALS = 87428.9958 EELEC = -1234077.0957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 46061.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702994.1974 EKtot = 193865.3462 EPtot = -896859.5437 BOND = 9927.0178 ANGLE = 26266.9631 DIHED = 38005.2649 1-4 NB = 12604.9777 1-4 EEL = 163246.1393 VDWAALS = 88446.5797 EELEC = -1235356.4862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 46062.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -702996.3635 EKtot = 194137.2670 EPtot = -897133.6305 BOND = 10053.3925 ANGLE = 26167.3611 DIHED = 37943.0914 1-4 NB = 12598.1325 1-4 EEL = 163213.3125 VDWAALS = 88245.9388 EELEC = -1235354.8592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 46063.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702995.1526 EKtot = 193812.6129 EPtot = -896807.7655 BOND = 9955.5257 ANGLE = 26338.0234 DIHED = 38005.6520 1-4 NB = 12648.5335 1-4 EEL = 163154.6149 VDWAALS = 88129.6878 EELEC = -1235039.8029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 46064.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702994.4046 EKtot = 193702.0787 EPtot = -896696.4833 BOND = 9897.7478 ANGLE = 26126.8564 DIHED = 38121.3234 1-4 NB = 12639.8682 1-4 EEL = 163259.6557 VDWAALS = 88019.2477 EELEC = -1234761.1824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 46065.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -702993.0265 EKtot = 193478.4091 EPtot = -896471.4356 BOND = 9828.3290 ANGLE = 26215.9101 DIHED = 37913.6258 1-4 NB = 12678.6241 1-4 EEL = 163205.3869 VDWAALS = 87859.7499 EELEC = -1234173.0613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 46066.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -702990.4173 EKtot = 193308.3585 EPtot = -896298.7758 BOND = 9956.8741 ANGLE = 26402.7717 DIHED = 37955.0815 1-4 NB = 12692.9149 1-4 EEL = 163114.2403 VDWAALS = 88091.5458 EELEC = -1234512.2042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 46067.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -702991.7199 EKtot = 194006.3420 EPtot = -896998.0620 BOND = 9954.3457 ANGLE = 26114.2965 DIHED = 37929.2455 1-4 NB = 12649.3715 1-4 EEL = 163331.7332 VDWAALS = 88159.4853 EELEC = -1235136.5396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 46068.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -702991.9029 EKtot = 193984.9631 EPtot = -896976.8661 BOND = 9932.5840 ANGLE = 26193.2193 DIHED = 37856.8804 1-4 NB = 12662.3731 1-4 EEL = 163409.6006 VDWAALS = 88015.0563 EELEC = -1235046.5797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 46069.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -702986.9474 EKtot = 193422.0880 EPtot = -896409.0354 BOND = 10026.8229 ANGLE = 26275.0524 DIHED = 37974.9305 1-4 NB = 12624.0744 1-4 EEL = 163335.1597 VDWAALS = 88830.4157 EELEC = -1235475.4910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 46070.000 TEMP(K) = 303.95 PRESS = 0.0 Etot = -702992.8757 EKtot = 194245.1647 EPtot = -897238.0404 BOND = 9908.1687 ANGLE = 26131.9286 DIHED = 37999.4601 1-4 NB = 12620.3831 1-4 EEL = 163062.3649 VDWAALS = 88041.7168 EELEC = -1235002.0626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 46071.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -702993.1453 EKtot = 194229.5849 EPtot = -897222.7303 BOND = 9951.6611 ANGLE = 26287.3215 DIHED = 37944.8950 1-4 NB = 12568.8119 1-4 EEL = 163099.0404 VDWAALS = 88059.2587 EELEC = -1235133.7191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 46072.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702996.0270 EKtot = 193886.1041 EPtot = -896882.1311 BOND = 9878.4120 ANGLE = 26225.7984 DIHED = 37998.0900 1-4 NB = 12631.9226 1-4 EEL = 163236.4197 VDWAALS = 88247.7415 EELEC = -1235100.5152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 46073.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702989.3873 EKtot = 193954.2227 EPtot = -896943.6100 BOND = 10058.8069 ANGLE = 26490.4226 DIHED = 37949.6401 1-4 NB = 12632.7808 1-4 EEL = 163120.7043 VDWAALS = 88472.4833 EELEC = -1235668.4479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 46074.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702992.7607 EKtot = 193694.0492 EPtot = -896686.8100 BOND = 10027.8966 ANGLE = 26285.7305 DIHED = 37965.8725 1-4 NB = 12564.6481 1-4 EEL = 163156.5407 VDWAALS = 87753.2710 EELEC = -1234440.7694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 46075.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -702998.1426 EKtot = 194110.5565 EPtot = -897108.6991 BOND = 9848.3709 ANGLE = 26258.9998 DIHED = 38030.7747 1-4 NB = 12631.5720 1-4 EEL = 163262.7556 VDWAALS = 88322.5919 EELEC = -1235463.7638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 46076.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702992.4241 EKtot = 193828.7573 EPtot = -896821.1814 BOND = 9897.0591 ANGLE = 26432.3098 DIHED = 38011.9607 1-4 NB = 12630.4107 1-4 EEL = 163141.1320 VDWAALS = 88716.0161 EELEC = -1235650.0698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 46077.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702990.5290 EKtot = 193695.8057 EPtot = -896686.3347 BOND = 10002.1288 ANGLE = 26364.7370 DIHED = 37982.6870 1-4 NB = 12607.2230 1-4 EEL = 163001.0299 VDWAALS = 88425.1693 EELEC = -1235069.3097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 46078.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702992.7892 EKtot = 193809.3085 EPtot = -896802.0977 BOND = 10049.8507 ANGLE = 26078.9909 DIHED = 37915.6723 1-4 NB = 12625.0800 1-4 EEL = 163243.2579 VDWAALS = 89609.5057 EELEC = -1236324.4553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 46079.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702994.0546 EKtot = 193703.5799 EPtot = -896697.6345 BOND = 9935.9085 ANGLE = 26257.1131 DIHED = 38042.2196 1-4 NB = 12629.3714 1-4 EEL = 163121.3593 VDWAALS = 87493.1730 EELEC = -1234176.7796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 46080.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702995.2589 EKtot = 193896.9688 EPtot = -896892.2277 BOND = 9886.0304 ANGLE = 26124.9255 DIHED = 38041.1606 1-4 NB = 12588.5181 1-4 EEL = 163009.2335 VDWAALS = 87867.2934 EELEC = -1234409.3892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 46081.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702989.8873 EKtot = 193639.4783 EPtot = -896629.3656 BOND = 10015.2006 ANGLE = 26347.6881 DIHED = 37906.3385 1-4 NB = 12593.6739 1-4 EEL = 163240.8292 VDWAALS = 88785.8728 EELEC = -1235518.9687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 46082.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702989.7658 EKtot = 193706.9122 EPtot = -896696.6780 BOND = 9986.4472 ANGLE = 26462.8134 DIHED = 37959.4226 1-4 NB = 12633.2979 1-4 EEL = 163265.8188 VDWAALS = 88473.6049 EELEC = -1235478.0830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 46083.000 TEMP(K) = 304.16 PRESS = 0.0 Etot = -702995.8960 EKtot = 194378.2204 EPtot = -897374.1164 BOND = 10024.5666 ANGLE = 26293.3846 DIHED = 37978.2201 1-4 NB = 12643.2122 1-4 EEL = 163190.7740 VDWAALS = 89084.6187 EELEC = -1236588.8926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 46084.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702993.5834 EKtot = 193843.7828 EPtot = -896837.3662 BOND = 9923.2585 ANGLE = 26556.5812 DIHED = 37958.0400 1-4 NB = 12589.9350 1-4 EEL = 163209.2511 VDWAALS = 87752.9374 EELEC = -1234827.3694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 46085.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -702995.8014 EKtot = 193685.5456 EPtot = -896681.3470 BOND = 10010.1312 ANGLE = 26171.8204 DIHED = 38032.5300 1-4 NB = 12580.2038 1-4 EEL = 163036.3087 VDWAALS = 87943.2959 EELEC = -1234455.6370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 46086.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -702994.7075 EKtot = 193312.4059 EPtot = -896307.1134 BOND = 9861.2826 ANGLE = 26249.6778 DIHED = 38061.4873 1-4 NB = 12704.7212 1-4 EEL = 163121.3113 VDWAALS = 88500.4162 EELEC = -1234806.0098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 46087.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702992.3281 EKtot = 193843.0135 EPtot = -896835.3416 BOND = 9962.1759 ANGLE = 26185.2827 DIHED = 38014.9269 1-4 NB = 12611.3687 1-4 EEL = 163225.1522 VDWAALS = 88009.2668 EELEC = -1234843.5147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 46088.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702995.2219 EKtot = 194012.8469 EPtot = -897008.0689 BOND = 9869.9616 ANGLE = 26236.7852 DIHED = 38029.9607 1-4 NB = 12634.3396 1-4 EEL = 163193.5217 VDWAALS = 88257.0006 EELEC = -1235229.6384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 46089.000 TEMP(K) = 304.56 PRESS = 0.0 Etot = -702993.4725 EKtot = 194632.6705 EPtot = -897626.1430 BOND = 9877.0592 ANGLE = 26477.1357 DIHED = 37936.4173 1-4 NB = 12700.8682 1-4 EEL = 163344.3175 VDWAALS = 89314.7506 EELEC = -1237276.6915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 46090.000 TEMP(K) = 304.09 PRESS = 0.0 Etot = -702999.9080 EKtot = 194329.2133 EPtot = -897329.1213 BOND = 9864.1582 ANGLE = 26056.4751 DIHED = 38073.3617 1-4 NB = 12680.1785 1-4 EEL = 163456.7220 VDWAALS = 89301.2996 EELEC = -1236761.3164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 46091.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -702995.4964 EKtot = 194100.0192 EPtot = -897095.5155 BOND = 9914.6832 ANGLE = 26332.4976 DIHED = 38018.0922 1-4 NB = 12661.6348 1-4 EEL = 163300.0029 VDWAALS = 88185.3126 EELEC = -1235507.7389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 46092.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702986.3897 EKtot = 193647.6387 EPtot = -896634.0284 BOND = 10094.0239 ANGLE = 26343.2250 DIHED = 38054.7381 1-4 NB = 12555.8788 1-4 EEL = 163261.9990 VDWAALS = 88328.7292 EELEC = -1235272.6223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 46093.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -702987.6409 EKtot = 194033.2471 EPtot = -897020.8880 BOND = 10038.0256 ANGLE = 26312.8858 DIHED = 37998.6921 1-4 NB = 12602.4723 1-4 EEL = 163284.2824 VDWAALS = 88590.2032 EELEC = -1235847.4495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 46094.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -702989.1520 EKtot = 194183.2116 EPtot = -897172.3636 BOND = 9875.3213 ANGLE = 26584.6891 DIHED = 38147.9944 1-4 NB = 12579.0697 1-4 EEL = 163148.1937 VDWAALS = 88673.2088 EELEC = -1236180.8407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 46095.000 TEMP(K) = 304.02 PRESS = 0.0 Etot = -702996.0599 EKtot = 194289.9548 EPtot = -897286.0147 BOND = 9881.3906 ANGLE = 26225.0223 DIHED = 37928.7949 1-4 NB = 12621.9732 1-4 EEL = 163369.9039 VDWAALS = 88637.7482 EELEC = -1235950.8477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 46096.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702989.9755 EKtot = 193924.9385 EPtot = -896914.9141 BOND = 10103.1053 ANGLE = 26287.3659 DIHED = 37983.9978 1-4 NB = 12581.4277 1-4 EEL = 163100.9482 VDWAALS = 88462.2911 EELEC = -1235434.0500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 46097.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -702990.0792 EKtot = 193407.6063 EPtot = -896397.6855 BOND = 9883.3153 ANGLE = 26475.8279 DIHED = 38127.4139 1-4 NB = 12589.2674 1-4 EEL = 162999.1880 VDWAALS = 87873.8086 EELEC = -1234346.5068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 46098.000 TEMP(K) = 304.14 PRESS = 0.0 Etot = -702996.3502 EKtot = 194363.8370 EPtot = -897360.1872 BOND = 9769.1068 ANGLE = 26303.6664 DIHED = 38006.9126 1-4 NB = 12610.6657 1-4 EEL = 163099.2610 VDWAALS = 88565.8378 EELEC = -1235715.6375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 46099.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702990.0684 EKtot = 193886.4415 EPtot = -896876.5099 BOND = 9917.5199 ANGLE = 26469.2771 DIHED = 37971.1503 1-4 NB = 12619.6642 1-4 EEL = 163133.2530 VDWAALS = 88207.2596 EELEC = -1235194.6340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 46100.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702990.4389 EKtot = 193908.8789 EPtot = -896899.3178 BOND = 9931.0280 ANGLE = 26192.4627 DIHED = 37989.4106 1-4 NB = 12583.2306 1-4 EEL = 163149.9821 VDWAALS = 89061.5514 EELEC = -1235806.9832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 46101.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -702991.3036 EKtot = 193325.6067 EPtot = -896316.9104 BOND = 9771.4239 ANGLE = 26291.1213 DIHED = 38063.5521 1-4 NB = 12608.4191 1-4 EEL = 163153.4097 VDWAALS = 87520.9478 EELEC = -1233725.7843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 46102.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -702989.7913 EKtot = 193421.9688 EPtot = -896411.7601 BOND = 9854.6079 ANGLE = 26296.0343 DIHED = 37946.5568 1-4 NB = 12578.1609 1-4 EEL = 162985.5448 VDWAALS = 88541.7184 EELEC = -1234614.3832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 46103.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702991.9799 EKtot = 193691.1106 EPtot = -896683.0905 BOND = 9964.8548 ANGLE = 26091.3551 DIHED = 37953.0740 1-4 NB = 12583.5867 1-4 EEL = 163240.3879 VDWAALS = 87745.9975 EELEC = -1234262.3464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 46104.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -702991.5456 EKtot = 193895.0273 EPtot = -896886.5729 BOND = 9938.5754 ANGLE = 26216.9489 DIHED = 37884.7071 1-4 NB = 12526.5333 1-4 EEL = 163179.7458 VDWAALS = 88310.6077 EELEC = -1234943.6911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 46105.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -702991.6416 EKtot = 193578.3419 EPtot = -896569.9835 BOND = 10164.8609 ANGLE = 26077.3537 DIHED = 38049.6250 1-4 NB = 12636.1930 1-4 EEL = 163374.7681 VDWAALS = 88144.3811 EELEC = -1235017.1654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 46106.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702994.1981 EKtot = 193968.7794 EPtot = -896962.9774 BOND = 10001.2072 ANGLE = 26081.5467 DIHED = 37936.7466 1-4 NB = 12547.6443 1-4 EEL = 163159.0134 VDWAALS = 88886.6460 EELEC = -1235575.7815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 46107.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -702989.0219 EKtot = 193216.1044 EPtot = -896205.1263 BOND = 9823.3636 ANGLE = 26266.7047 DIHED = 38007.8461 1-4 NB = 12600.1145 1-4 EEL = 163383.3199 VDWAALS = 88404.3975 EELEC = -1234690.8726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 46108.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -702989.0240 EKtot = 193091.1296 EPtot = -896080.1536 BOND = 9919.7454 ANGLE = 26164.7069 DIHED = 37975.8761 1-4 NB = 12576.1737 1-4 EEL = 163227.5400 VDWAALS = 87386.9389 EELEC = -1233331.1345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 46109.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -702992.3438 EKtot = 192998.3165 EPtot = -895990.6603 BOND = 9931.4604 ANGLE = 26339.8978 DIHED = 38008.3761 1-4 NB = 12669.9070 1-4 EEL = 163198.3453 VDWAALS = 87866.5369 EELEC = -1234005.1838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 46110.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -702993.6946 EKtot = 193734.3391 EPtot = -896728.0337 BOND = 9971.0329 ANGLE = 26310.6158 DIHED = 37954.7418 1-4 NB = 12651.2788 1-4 EEL = 163303.1602 VDWAALS = 87518.4948 EELEC = -1234437.3580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 46111.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -702992.7641 EKtot = 193358.1268 EPtot = -896350.8909 BOND = 9939.5801 ANGLE = 26341.9197 DIHED = 37949.3644 1-4 NB = 12604.5116 1-4 EEL = 163244.9107 VDWAALS = 88236.1188 EELEC = -1234667.2962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 46112.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702991.2081 EKtot = 193457.9714 EPtot = -896449.1795 BOND = 10012.0157 ANGLE = 26274.9396 DIHED = 38075.4730 1-4 NB = 12607.8269 1-4 EEL = 163079.4836 VDWAALS = 88456.7499 EELEC = -1234955.6682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 46113.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -702994.2843 EKtot = 193808.0046 EPtot = -896802.2889 BOND = 9916.9735 ANGLE = 26156.9103 DIHED = 38009.8846 1-4 NB = 12691.6749 1-4 EEL = 163267.6056 VDWAALS = 87836.0938 EELEC = -1234681.4316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 46114.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -702994.1975 EKtot = 193568.7145 EPtot = -896562.9120 BOND = 10065.2446 ANGLE = 26234.8435 DIHED = 37793.2833 1-4 NB = 12725.7202 1-4 EEL = 162985.2194 VDWAALS = 87560.9073 EELEC = -1233928.1302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 46115.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -702995.0369 EKtot = 194128.4654 EPtot = -897123.5023 BOND = 10073.3199 ANGLE = 26123.2625 DIHED = 37863.2159 1-4 NB = 12586.4746 1-4 EEL = 163111.0798 VDWAALS = 87702.5797 EELEC = -1234583.4348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 46116.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -702990.1461 EKtot = 193113.1169 EPtot = -896103.2630 BOND = 9816.5215 ANGLE = 26371.5286 DIHED = 37974.6258 1-4 NB = 12670.5000 1-4 EEL = 163324.1911 VDWAALS = 87771.4420 EELEC = -1234032.0720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 46117.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702991.4388 EKtot = 193703.1210 EPtot = -896694.5598 BOND = 9995.1967 ANGLE = 26195.7745 DIHED = 37941.0957 1-4 NB = 12703.0595 1-4 EEL = 163239.3076 VDWAALS = 88001.4202 EELEC = -1234770.4141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 46118.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -702992.5269 EKtot = 194115.6358 EPtot = -897108.1627 BOND = 9880.8517 ANGLE = 26414.4673 DIHED = 37992.3537 1-4 NB = 12572.2332 1-4 EEL = 163374.5649 VDWAALS = 87563.2665 EELEC = -1234905.8999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 46119.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702991.5065 EKtot = 193746.2180 EPtot = -896737.7244 BOND = 9965.0829 ANGLE = 26319.7801 DIHED = 37851.8143 1-4 NB = 12693.0610 1-4 EEL = 163179.4668 VDWAALS = 88461.3742 EELEC = -1235208.3038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 46120.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702993.3386 EKtot = 193954.6637 EPtot = -896948.0023 BOND = 9976.9441 ANGLE = 26172.4115 DIHED = 38045.0032 1-4 NB = 12547.5171 1-4 EEL = 163092.5494 VDWAALS = 87369.5340 EELEC = -1234151.9615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 46121.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -702991.8670 EKtot = 193959.8609 EPtot = -896951.7280 BOND = 9708.4396 ANGLE = 26292.3820 DIHED = 38023.9015 1-4 NB = 12634.6318 1-4 EEL = 163277.3855 VDWAALS = 88008.2169 EELEC = -1234896.6853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 46122.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -702992.5874 EKtot = 193156.9091 EPtot = -896149.4965 BOND = 9873.4234 ANGLE = 26098.0785 DIHED = 37952.7224 1-4 NB = 12604.0456 1-4 EEL = 163116.3096 VDWAALS = 87247.7222 EELEC = -1233041.7982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 46123.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -702990.2228 EKtot = 193359.3193 EPtot = -896349.5420 BOND = 9839.2061 ANGLE = 26284.0361 DIHED = 37982.6978 1-4 NB = 12701.6943 1-4 EEL = 163307.3861 VDWAALS = 88418.6030 EELEC = -1234883.1654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 46124.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702993.6225 EKtot = 193847.5186 EPtot = -896841.1411 BOND = 9842.0297 ANGLE = 26224.4327 DIHED = 37934.9231 1-4 NB = 12689.9337 1-4 EEL = 162942.4827 VDWAALS = 87541.8853 EELEC = -1234016.8283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 46125.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702993.1368 EKtot = 193845.2153 EPtot = -896838.3521 BOND = 9850.4331 ANGLE = 26214.5919 DIHED = 37982.9095 1-4 NB = 12642.2637 1-4 EEL = 163182.1329 VDWAALS = 88103.9332 EELEC = -1234814.6164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 46126.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702990.3687 EKtot = 193694.7073 EPtot = -896685.0761 BOND = 9938.3529 ANGLE = 26126.8016 DIHED = 38040.3440 1-4 NB = 12660.2677 1-4 EEL = 163090.4544 VDWAALS = 87426.2692 EELEC = -1233967.5658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 46127.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702992.0994 EKtot = 194010.4699 EPtot = -897002.5693 BOND = 9884.6656 ANGLE = 25978.3011 DIHED = 38066.9978 1-4 NB = 12759.5565 1-4 EEL = 163480.8447 VDWAALS = 87813.5923 EELEC = -1234986.5274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 46128.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -702988.0727 EKtot = 193302.2099 EPtot = -896290.2826 BOND = 9875.6992 ANGLE = 26204.8454 DIHED = 37929.3645 1-4 NB = 12694.9928 1-4 EEL = 163128.4936 VDWAALS = 88691.4972 EELEC = -1234815.1753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 46129.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -702988.6714 EKtot = 192728.3354 EPtot = -895717.0068 BOND = 10013.8353 ANGLE = 26335.2257 DIHED = 38071.5300 1-4 NB = 12607.2970 1-4 EEL = 163235.5234 VDWAALS = 88038.9786 EELEC = -1234019.3969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 46130.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -702993.1805 EKtot = 193469.0200 EPtot = -896462.2005 BOND = 10033.5359 ANGLE = 26065.2207 DIHED = 37923.5500 1-4 NB = 12641.9337 1-4 EEL = 163026.3249 VDWAALS = 87819.0416 EELEC = -1233971.8074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 46131.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -702993.3056 EKtot = 193674.0291 EPtot = -896667.3347 BOND = 9912.4831 ANGLE = 26257.6785 DIHED = 38082.4947 1-4 NB = 12651.6176 1-4 EEL = 163036.9463 VDWAALS = 87931.8977 EELEC = -1234540.4525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 46132.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702993.8694 EKtot = 193651.8886 EPtot = -896645.7581 BOND = 9985.5646 ANGLE = 26018.3162 DIHED = 37974.3579 1-4 NB = 12635.2770 1-4 EEL = 163213.7050 VDWAALS = 87647.3000 EELEC = -1234120.2787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 46133.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -702992.3275 EKtot = 193288.4113 EPtot = -896280.7388 BOND = 9819.4186 ANGLE = 26333.5838 DIHED = 38031.2925 1-4 NB = 12667.3627 1-4 EEL = 163266.9816 VDWAALS = 87270.7239 EELEC = -1233670.1019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 46134.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702994.6447 EKtot = 193966.6599 EPtot = -896961.3046 BOND = 9938.0971 ANGLE = 26301.5124 DIHED = 37982.0624 1-4 NB = 12659.9801 1-4 EEL = 162962.4225 VDWAALS = 87950.7710 EELEC = -1234756.1500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 46135.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702990.5260 EKtot = 193712.0905 EPtot = -896702.6165 BOND = 9909.1412 ANGLE = 26251.8483 DIHED = 37974.0574 1-4 NB = 12609.6380 1-4 EEL = 163052.5414 VDWAALS = 87788.4154 EELEC = -1234288.2581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 46136.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -702989.4611 EKtot = 193963.6685 EPtot = -896953.1296 BOND = 9888.4488 ANGLE = 26337.6569 DIHED = 37902.2775 1-4 NB = 12635.4119 1-4 EEL = 163284.7180 VDWAALS = 87794.7789 EELEC = -1234796.4216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 46137.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702994.5271 EKtot = 193605.2689 EPtot = -896599.7960 BOND = 9914.7848 ANGLE = 26264.0173 DIHED = 37870.4549 1-4 NB = 12609.0061 1-4 EEL = 163166.7645 VDWAALS = 87808.9574 EELEC = -1234233.7812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 46138.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702991.7497 EKtot = 193889.2738 EPtot = -896881.0236 BOND = 9918.5365 ANGLE = 26161.0382 DIHED = 38021.2217 1-4 NB = 12652.2318 1-4 EEL = 163176.4572 VDWAALS = 87478.3190 EELEC = -1234288.8280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 46139.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -702990.2153 EKtot = 193421.2285 EPtot = -896411.4437 BOND = 9747.8605 ANGLE = 26423.7538 DIHED = 37915.7227 1-4 NB = 12668.6094 1-4 EEL = 163257.2779 VDWAALS = 87740.5599 EELEC = -1234165.2280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 46140.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702992.7613 EKtot = 193699.5691 EPtot = -896692.3304 BOND = 9873.4504 ANGLE = 26197.3185 DIHED = 38042.5653 1-4 NB = 12595.0799 1-4 EEL = 163147.4862 VDWAALS = 88162.9765 EELEC = -1234711.2072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 46141.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -702989.9783 EKtot = 193367.0893 EPtot = -896357.0676 BOND = 9820.4055 ANGLE = 26335.7224 DIHED = 38098.8434 1-4 NB = 12649.4776 1-4 EEL = 163051.0280 VDWAALS = 88549.6041 EELEC = -1234862.1486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 46142.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702986.7983 EKtot = 193822.8677 EPtot = -896809.6659 BOND = 9928.4713 ANGLE = 26351.0979 DIHED = 38077.4086 1-4 NB = 12682.1208 1-4 EEL = 163155.0864 VDWAALS = 88208.4289 EELEC = -1235212.2798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 46143.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -702994.9843 EKtot = 193995.8705 EPtot = -896990.8549 BOND = 9824.8598 ANGLE = 26259.5569 DIHED = 37935.2341 1-4 NB = 12649.3666 1-4 EEL = 163372.0841 VDWAALS = 88689.8171 EELEC = -1235721.7734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 46144.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702994.5733 EKtot = 193538.4620 EPtot = -896533.0353 BOND = 9914.9856 ANGLE = 26313.3189 DIHED = 38076.1501 1-4 NB = 12575.2816 1-4 EEL = 163042.3639 VDWAALS = 87464.7336 EELEC = -1233919.8690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 46145.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702991.8850 EKtot = 193767.8154 EPtot = -896759.7004 BOND = 9967.1006 ANGLE = 26243.6950 DIHED = 37998.1295 1-4 NB = 12598.8623 1-4 EEL = 163216.5774 VDWAALS = 87607.7405 EELEC = -1234391.8057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 46146.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -702994.5332 EKtot = 193427.0078 EPtot = -896421.5410 BOND = 10006.8664 ANGLE = 26185.8876 DIHED = 38053.0849 1-4 NB = 12733.5619 1-4 EEL = 163008.9376 VDWAALS = 87553.4170 EELEC = -1233963.2964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 46147.000 TEMP(K) = 303.98 PRESS = 0.0 Etot = -702994.3006 EKtot = 194263.9951 EPtot = -897258.2957 BOND = 9856.0502 ANGLE = 26208.0405 DIHED = 38067.4888 1-4 NB = 12621.0824 1-4 EEL = 163031.4266 VDWAALS = 88457.3215 EELEC = -1235499.7057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 46148.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -702994.5373 EKtot = 194046.4887 EPtot = -897041.0260 BOND = 9874.1160 ANGLE = 26266.5831 DIHED = 37972.1211 1-4 NB = 12595.1483 1-4 EEL = 163240.3180 VDWAALS = 88720.9043 EELEC = -1235710.2168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 46149.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -702991.9973 EKtot = 193717.1064 EPtot = -896709.1037 BOND = 9882.1474 ANGLE = 26345.4203 DIHED = 38087.0489 1-4 NB = 12623.8613 1-4 EEL = 163159.7003 VDWAALS = 87946.7723 EELEC = -1234754.0543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 46150.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -702991.3992 EKtot = 193773.3139 EPtot = -896764.7131 BOND = 9951.8158 ANGLE = 26556.7956 DIHED = 38045.4776 1-4 NB = 12590.6395 1-4 EEL = 162940.4110 VDWAALS = 88340.3577 EELEC = -1235190.2104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 46151.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -702995.9400 EKtot = 194224.8969 EPtot = -897220.8370 BOND = 9825.1088 ANGLE = 26434.5542 DIHED = 38032.4672 1-4 NB = 12628.4220 1-4 EEL = 163179.5260 VDWAALS = 88199.1074 EELEC = -1235520.0225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 46152.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -702989.8483 EKtot = 193298.8259 EPtot = -896288.6742 BOND = 9977.0292 ANGLE = 26372.8431 DIHED = 38015.3839 1-4 NB = 12524.9437 1-4 EEL = 163097.2179 VDWAALS = 88230.5921 EELEC = -1234506.6842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 46153.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702992.5827 EKtot = 193908.8153 EPtot = -896901.3980 BOND = 9991.3253 ANGLE = 26332.6783 DIHED = 37938.1938 1-4 NB = 12617.1208 1-4 EEL = 163251.1040 VDWAALS = 88384.6442 EELEC = -1235416.4644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 46154.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -702994.8313 EKtot = 194160.1441 EPtot = -897154.9754 BOND = 9880.4845 ANGLE = 26247.0855 DIHED = 38101.9698 1-4 NB = 12639.2775 1-4 EEL = 162984.1653 VDWAALS = 87773.5081 EELEC = -1234781.4662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 46155.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702991.6178 EKtot = 193833.4617 EPtot = -896825.0795 BOND = 9904.8795 ANGLE = 26230.8522 DIHED = 37959.8437 1-4 NB = 12605.7689 1-4 EEL = 163265.9149 VDWAALS = 87468.7581 EELEC = -1234261.0969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 46156.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -702990.1286 EKtot = 193308.8987 EPtot = -896299.0273 BOND = 9799.3452 ANGLE = 26527.8704 DIHED = 37994.1520 1-4 NB = 12673.5257 1-4 EEL = 163145.8705 VDWAALS = 87574.2911 EELEC = -1234014.0823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 46157.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702992.1841 EKtot = 193801.2520 EPtot = -896793.4362 BOND = 9987.8654 ANGLE = 26271.3717 DIHED = 37984.7729 1-4 NB = 12680.2235 1-4 EEL = 163225.1060 VDWAALS = 87456.0866 EELEC = -1234398.8622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 46158.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702991.7367 EKtot = 193596.1860 EPtot = -896587.9227 BOND = 9871.1892 ANGLE = 26458.0726 DIHED = 38114.9674 1-4 NB = 12544.9277 1-4 EEL = 163183.4118 VDWAALS = 88230.9060 EELEC = -1234991.3974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 46159.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702993.8695 EKtot = 193847.5568 EPtot = -896841.4263 BOND = 9974.4570 ANGLE = 26324.4388 DIHED = 37995.5862 1-4 NB = 12612.7118 1-4 EEL = 163096.7597 VDWAALS = 88377.2544 EELEC = -1235222.6341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 46160.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702991.1759 EKtot = 193868.2198 EPtot = -896859.3958 BOND = 10080.8803 ANGLE = 26383.3894 DIHED = 37994.8025 1-4 NB = 12640.8425 1-4 EEL = 163150.0603 VDWAALS = 88478.6793 EELEC = -1235588.0500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 46161.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -702992.4239 EKtot = 194196.5620 EPtot = -897188.9859 BOND = 9918.4991 ANGLE = 26261.3210 DIHED = 37967.4685 1-4 NB = 12656.6063 1-4 EEL = 163119.3127 VDWAALS = 88142.7022 EELEC = -1235254.8957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 46162.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702990.8791 EKtot = 193712.0478 EPtot = -896702.9269 BOND = 9904.2446 ANGLE = 26291.5430 DIHED = 38019.7806 1-4 NB = 12667.3832 1-4 EEL = 162943.3751 VDWAALS = 88328.9201 EELEC = -1234858.1734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 46163.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702988.8085 EKtot = 193957.2474 EPtot = -896946.0559 BOND = 10039.4690 ANGLE = 26270.9832 DIHED = 38019.0383 1-4 NB = 12587.1471 1-4 EEL = 163044.1643 VDWAALS = 88638.8420 EELEC = -1235545.6999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 46164.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -702989.0719 EKtot = 193434.5700 EPtot = -896423.6419 BOND = 10044.5847 ANGLE = 26420.3615 DIHED = 37987.7472 1-4 NB = 12595.0524 1-4 EEL = 162971.2937 VDWAALS = 88640.4785 EELEC = -1235083.1600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 46165.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702989.9848 EKtot = 193561.2279 EPtot = -896551.2127 BOND = 10039.3278 ANGLE = 26332.4778 DIHED = 38092.6249 1-4 NB = 12605.5027 1-4 EEL = 163096.8485 VDWAALS = 87825.1984 EELEC = -1234543.1929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 46166.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -702994.1980 EKtot = 193638.5784 EPtot = -896632.7764 BOND = 10042.1293 ANGLE = 26303.6554 DIHED = 38030.5339 1-4 NB = 12690.6802 1-4 EEL = 163147.4191 VDWAALS = 87872.4023 EELEC = -1234719.5965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 46167.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -702994.1699 EKtot = 193931.1322 EPtot = -896925.3021 BOND = 9953.2092 ANGLE = 26471.9238 DIHED = 38048.6516 1-4 NB = 12617.6095 1-4 EEL = 163157.9381 VDWAALS = 88066.9476 EELEC = -1235241.5819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8330E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 46168.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -702991.2431 EKtot = 193599.6658 EPtot = -896590.9090 BOND = 9983.1877 ANGLE = 26264.3600 DIHED = 38066.2965 1-4 NB = 12631.8319 1-4 EEL = 162961.1992 VDWAALS = 88144.0645 EELEC = -1234641.8488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 46169.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -702994.0041 EKtot = 194118.3943 EPtot = -897112.3984 BOND = 9901.0009 ANGLE = 26379.9433 DIHED = 38145.0978 1-4 NB = 12661.7765 1-4 EEL = 163192.5790 VDWAALS = 87638.4977 EELEC = -1235031.2936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 46170.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -702994.4932 EKtot = 194315.8992 EPtot = -897310.3923 BOND = 10008.9436 ANGLE = 26124.5255 DIHED = 38054.4767 1-4 NB = 12638.2074 1-4 EEL = 163173.1115 VDWAALS = 87695.8335 EELEC = -1235005.4906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 46171.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -702987.8418 EKtot = 193199.3295 EPtot = -896187.1714 BOND = 9975.3575 ANGLE = 26522.5936 DIHED = 38032.2135 1-4 NB = 12593.4923 1-4 EEL = 162889.7248 VDWAALS = 88338.9057 EELEC = -1234539.4587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 46172.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -702989.2857 EKtot = 193517.1546 EPtot = -896506.4403 BOND = 9901.7199 ANGLE = 26449.3190 DIHED = 38048.0520 1-4 NB = 12674.1743 1-4 EEL = 163127.7457 VDWAALS = 88188.8230 EELEC = -1234896.2742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 46173.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -702990.3059 EKtot = 193655.1601 EPtot = -896645.4659 BOND = 9915.7731 ANGLE = 26408.0577 DIHED = 38051.8541 1-4 NB = 12677.1540 1-4 EEL = 163433.2023 VDWAALS = 87495.8496 EELEC = -1234627.3568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 46174.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702990.1167 EKtot = 193613.5582 EPtot = -896603.6750 BOND = 9934.9626 ANGLE = 26260.1647 DIHED = 38051.4599 1-4 NB = 12565.6284 1-4 EEL = 163062.2954 VDWAALS = 88177.7244 EELEC = -1234655.9104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 46175.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702992.3539 EKtot = 194010.8248 EPtot = -897003.1788 BOND = 9843.5996 ANGLE = 26429.9667 DIHED = 38036.7695 1-4 NB = 12682.6628 1-4 EEL = 163207.9528 VDWAALS = 88635.6166 EELEC = -1235839.7468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 46176.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702993.0821 EKtot = 193934.4756 EPtot = -896927.5577 BOND = 9800.5733 ANGLE = 26488.1734 DIHED = 37989.3895 1-4 NB = 12670.8890 1-4 EEL = 163223.5423 VDWAALS = 88060.8657 EELEC = -1235160.9910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 46177.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702988.5326 EKtot = 193790.0192 EPtot = -896778.5518 BOND = 9989.6455 ANGLE = 26430.7738 DIHED = 38023.8215 1-4 NB = 12562.5429 1-4 EEL = 163026.0425 VDWAALS = 88240.0368 EELEC = -1235051.4147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 46178.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -702991.3756 EKtot = 193997.8160 EPtot = -896989.1915 BOND = 9795.2813 ANGLE = 26520.6260 DIHED = 37987.1718 1-4 NB = 12584.1756 1-4 EEL = 163205.3016 VDWAALS = 88020.2129 EELEC = -1235101.9607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 46179.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -702992.8129 EKtot = 193707.0645 EPtot = -896699.8775 BOND = 9963.3801 ANGLE = 26405.5740 DIHED = 37967.5857 1-4 NB = 12678.1443 1-4 EEL = 163056.5885 VDWAALS = 88023.3977 EELEC = -1234794.5479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 46180.000 TEMP(K) = 304.13 PRESS = 0.0 Etot = -702992.8637 EKtot = 194359.2605 EPtot = -897352.1242 BOND = 9900.5697 ANGLE = 26153.7180 DIHED = 38056.9132 1-4 NB = 12600.6544 1-4 EEL = 163324.7144 VDWAALS = 87971.7435 EELEC = -1235360.4374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 46181.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702993.4034 EKtot = 193854.6058 EPtot = -896848.0091 BOND = 9928.0874 ANGLE = 26342.3316 DIHED = 38008.8511 1-4 NB = 12605.8089 1-4 EEL = 163144.2498 VDWAALS = 88282.7671 EELEC = -1235160.1050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 46182.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702991.8419 EKtot = 193824.5226 EPtot = -896816.3646 BOND = 9944.6464 ANGLE = 26253.0210 DIHED = 37983.0646 1-4 NB = 12652.5490 1-4 EEL = 163020.2769 VDWAALS = 87513.2577 EELEC = -1234183.1801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 46183.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702993.8830 EKtot = 193800.1709 EPtot = -896794.0538 BOND = 9915.1090 ANGLE = 26387.4367 DIHED = 38019.1513 1-4 NB = 12631.3397 1-4 EEL = 163166.7380 VDWAALS = 88534.2644 EELEC = -1235448.0929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 46184.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -702994.1570 EKtot = 193382.9095 EPtot = -896377.0665 BOND = 10018.9440 ANGLE = 26472.2086 DIHED = 38040.5364 1-4 NB = 12602.3593 1-4 EEL = 163193.9050 VDWAALS = 87327.1901 EELEC = -1234032.2099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 46185.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702995.1801 EKtot = 193690.2001 EPtot = -896685.3802 BOND = 9943.8910 ANGLE = 26375.2439 DIHED = 38102.0388 1-4 NB = 12676.7442 1-4 EEL = 163087.5400 VDWAALS = 88048.7444 EELEC = -1234919.5825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 46186.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -702992.1054 EKtot = 193864.2897 EPtot = -896856.3951 BOND = 9954.3855 ANGLE = 26369.1727 DIHED = 38022.1301 1-4 NB = 12669.2632 1-4 EEL = 163238.1469 VDWAALS = 87693.7752 EELEC = -1234803.2688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 46187.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702991.1884 EKtot = 193907.5759 EPtot = -896898.7643 BOND = 10049.5311 ANGLE = 26383.4692 DIHED = 38010.2388 1-4 NB = 12597.5956 1-4 EEL = 163074.3771 VDWAALS = 87982.4916 EELEC = -1234996.4678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 46188.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -702991.2033 EKtot = 193890.6209 EPtot = -896881.8242 BOND = 10030.2233 ANGLE = 26427.4791 DIHED = 38174.6365 1-4 NB = 12596.4694 1-4 EEL = 162955.8882 VDWAALS = 87426.2098 EELEC = -1234492.7304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 46189.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702993.9865 EKtot = 193904.1538 EPtot = -896898.1403 BOND = 9966.7587 ANGLE = 26369.6545 DIHED = 38083.4706 1-4 NB = 12648.2768 1-4 EEL = 163048.1136 VDWAALS = 88612.9187 EELEC = -1235627.3331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 46190.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -702993.4911 EKtot = 193841.1013 EPtot = -896834.5924 BOND = 9926.6562 ANGLE = 26322.7454 DIHED = 38101.2156 1-4 NB = 12570.6070 1-4 EEL = 162971.8078 VDWAALS = 88454.2633 EELEC = -1235181.8877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 46191.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -702996.4247 EKtot = 194312.6340 EPtot = -897309.0587 BOND = 9896.4327 ANGLE = 26304.4964 DIHED = 37988.7326 1-4 NB = 12571.6708 1-4 EEL = 162840.3219 VDWAALS = 87800.8487 EELEC = -1234711.5618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 46192.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702990.5664 EKtot = 193608.1015 EPtot = -896598.6678 BOND = 9966.1707 ANGLE = 26295.0455 DIHED = 38014.8283 1-4 NB = 12580.5380 1-4 EEL = 162959.8848 VDWAALS = 88675.1540 EELEC = -1235090.2893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 46193.000 TEMP(K) = 304.23 PRESS = 0.0 Etot = -702998.4250 EKtot = 194419.4055 EPtot = -897417.8305 BOND = 9966.0053 ANGLE = 26084.3820 DIHED = 38016.6171 1-4 NB = 12567.2517 1-4 EEL = 163094.8437 VDWAALS = 88291.3158 EELEC = -1235438.2460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 46194.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702993.0684 EKtot = 193690.4348 EPtot = -896683.5032 BOND = 10085.6039 ANGLE = 26231.9882 DIHED = 38063.3604 1-4 NB = 12561.7287 1-4 EEL = 163169.7929 VDWAALS = 87640.4743 EELEC = -1234436.4516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 46195.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -702992.1075 EKtot = 194009.8267 EPtot = -897001.9342 BOND = 9875.4775 ANGLE = 26261.5203 DIHED = 38069.0328 1-4 NB = 12688.0291 1-4 EEL = 163270.5417 VDWAALS = 87849.7186 EELEC = -1235016.2542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 46196.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702993.3190 EKtot = 193909.0304 EPtot = -896902.3494 BOND = 9950.3376 ANGLE = 26297.6818 DIHED = 38168.6551 1-4 NB = 12620.3532 1-4 EEL = 163096.9891 VDWAALS = 87532.9522 EELEC = -1234569.3184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 46197.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702988.5937 EKtot = 193761.8024 EPtot = -896750.3961 BOND = 9995.5770 ANGLE = 26398.7104 DIHED = 37971.7597 1-4 NB = 12640.2341 1-4 EEL = 162989.9925 VDWAALS = 88201.2749 EELEC = -1234947.9447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 46198.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702991.4924 EKtot = 193465.8661 EPtot = -896457.3585 BOND = 9931.4176 ANGLE = 26345.8367 DIHED = 37861.4999 1-4 NB = 12588.6222 1-4 EEL = 163000.2929 VDWAALS = 88417.4339 EELEC = -1234602.4618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 46199.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -702992.3206 EKtot = 193855.8573 EPtot = -896848.1779 BOND = 9951.7568 ANGLE = 26271.4741 DIHED = 38036.4445 1-4 NB = 12659.7875 1-4 EEL = 162971.2222 VDWAALS = 88050.0220 EELEC = -1234788.8851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 46200.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702992.6207 EKtot = 193753.3901 EPtot = -896746.0108 BOND = 9867.9329 ANGLE = 26395.1433 DIHED = 38028.1642 1-4 NB = 12654.8547 1-4 EEL = 163120.0855 VDWAALS = 89001.3071 EELEC = -1235813.4986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 46201.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -702994.7711 EKtot = 193258.4332 EPtot = -896253.2043 BOND = 10075.5992 ANGLE = 26308.2350 DIHED = 38045.7337 1-4 NB = 12568.2913 1-4 EEL = 162992.9055 VDWAALS = 88365.8894 EELEC = -1234609.8584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 46202.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702993.5708 EKtot = 193870.7168 EPtot = -896864.2876 BOND = 9932.8469 ANGLE = 26055.1011 DIHED = 38067.1063 1-4 NB = 12654.9897 1-4 EEL = 163007.1813 VDWAALS = 87968.4599 EELEC = -1234549.9728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 46203.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702991.8802 EKtot = 193847.1346 EPtot = -896839.0148 BOND = 10102.7078 ANGLE = 26118.0332 DIHED = 37760.6762 1-4 NB = 12599.2867 1-4 EEL = 162910.1581 VDWAALS = 87979.9912 EELEC = -1234309.8680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 46204.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -702990.3747 EKtot = 193994.7034 EPtot = -896985.0781 BOND = 9959.0937 ANGLE = 26327.0096 DIHED = 38018.2671 1-4 NB = 12576.4402 1-4 EEL = 162963.0510 VDWAALS = 88688.5741 EELEC = -1235517.5139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 46205.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -702991.7413 EKtot = 193970.9002 EPtot = -896962.6415 BOND = 9860.5129 ANGLE = 26425.2366 DIHED = 38073.1757 1-4 NB = 12675.1856 1-4 EEL = 163170.2271 VDWAALS = 87786.2839 EELEC = -1234953.2633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 46206.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702992.9631 EKtot = 193872.2817 EPtot = -896865.2447 BOND = 10152.9855 ANGLE = 26350.2118 DIHED = 38064.2826 1-4 NB = 12518.1465 1-4 EEL = 162955.9251 VDWAALS = 87219.0073 EELEC = -1234125.8036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 46207.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702992.8182 EKtot = 193952.2861 EPtot = -896945.1042 BOND = 9995.5499 ANGLE = 26283.2549 DIHED = 38100.5748 1-4 NB = 12599.3378 1-4 EEL = 163033.0920 VDWAALS = 87904.1971 EELEC = -1234861.1107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 46208.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -702992.3804 EKtot = 193827.6396 EPtot = -896820.0200 BOND = 9850.8268 ANGLE = 26362.5661 DIHED = 37921.9472 1-4 NB = 12628.2917 1-4 EEL = 163198.6832 VDWAALS = 87206.0756 EELEC = -1233988.4106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 46209.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702996.3945 EKtot = 193626.4896 EPtot = -896622.8842 BOND = 10018.5153 ANGLE = 26426.6564 DIHED = 38080.2869 1-4 NB = 12621.1475 1-4 EEL = 162808.3697 VDWAALS = 87871.4194 EELEC = -1234449.2794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 46210.000 TEMP(K) = 304.14 PRESS = 0.0 Etot = -702992.5668 EKtot = 194362.9381 EPtot = -897355.5049 BOND = 9949.0883 ANGLE = 26193.6390 DIHED = 37931.4258 1-4 NB = 12540.7171 1-4 EEL = 162886.9859 VDWAALS = 88110.9222 EELEC = -1234968.2832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 46211.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -702994.0050 EKtot = 194118.3190 EPtot = -897112.3240 BOND = 9960.7307 ANGLE = 26230.0024 DIHED = 38091.3446 1-4 NB = 12655.7310 1-4 EEL = 163053.2433 VDWAALS = 88089.3077 EELEC = -1235192.6838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 46212.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -702992.0021 EKtot = 193276.0107 EPtot = -896268.0128 BOND = 9863.2467 ANGLE = 26407.8125 DIHED = 37902.0782 1-4 NB = 12587.9699 1-4 EEL = 163160.4148 VDWAALS = 87134.6462 EELEC = -1233324.1811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 46213.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702990.7478 EKtot = 193607.4608 EPtot = -896598.2086 BOND = 9937.8743 ANGLE = 26200.5954 DIHED = 37965.3067 1-4 NB = 12634.4186 1-4 EEL = 163160.1421 VDWAALS = 88245.6032 EELEC = -1234742.1489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 46214.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702994.3067 EKtot = 193813.5449 EPtot = -896807.8516 BOND = 9824.3852 ANGLE = 26296.7070 DIHED = 38003.9824 1-4 NB = 12621.1369 1-4 EEL = 163037.7974 VDWAALS = 88048.9946 EELEC = -1234640.8551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 46215.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -702994.8448 EKtot = 193769.1303 EPtot = -896763.9751 BOND = 9959.8153 ANGLE = 26287.3594 DIHED = 38099.0900 1-4 NB = 12629.2742 1-4 EEL = 163153.4906 VDWAALS = 88080.1632 EELEC = -1234973.1678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 46216.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -702992.1766 EKtot = 193870.0029 EPtot = -896862.1794 BOND = 9930.1226 ANGLE = 26267.4031 DIHED = 38024.9866 1-4 NB = 12624.9589 1-4 EEL = 163210.3904 VDWAALS = 88086.2772 EELEC = -1235006.3182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 46217.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -702992.1090 EKtot = 193665.3517 EPtot = -896657.4607 BOND = 9941.3043 ANGLE = 26269.3454 DIHED = 38029.7290 1-4 NB = 12666.3046 1-4 EEL = 163329.6237 VDWAALS = 87685.8081 EELEC = -1234579.5757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 46218.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -702988.8538 EKtot = 193539.3849 EPtot = -896528.2387 BOND = 10092.0214 ANGLE = 26300.6842 DIHED = 37986.0838 1-4 NB = 12508.5924 1-4 EEL = 162907.4588 VDWAALS = 88138.6642 EELEC = -1234461.7435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 46219.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -702992.6647 EKtot = 193454.0413 EPtot = -896446.7060 BOND = 9795.3465 ANGLE = 26154.2811 DIHED = 38121.5573 1-4 NB = 12674.9498 1-4 EEL = 162983.2423 VDWAALS = 87931.2054 EELEC = -1234107.2885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 46220.000 TEMP(K) = 304.15 PRESS = 0.0 Etot = -702993.0354 EKtot = 194369.0180 EPtot = -897362.0535 BOND = 9790.4644 ANGLE = 26074.3398 DIHED = 37954.1045 1-4 NB = 12687.7706 1-4 EEL = 163402.4761 VDWAALS = 87894.3506 EELEC = -1235165.5594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 46221.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -702990.0290 EKtot = 193742.1230 EPtot = -896732.1520 BOND = 9974.3923 ANGLE = 26292.8784 DIHED = 37876.5962 1-4 NB = 12633.2109 1-4 EEL = 163154.6229 VDWAALS = 88623.3611 EELEC = -1235287.2139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 46222.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702992.6771 EKtot = 193649.7502 EPtot = -896642.4273 BOND = 9924.2597 ANGLE = 26548.8597 DIHED = 37966.2810 1-4 NB = 12588.9584 1-4 EEL = 163070.7133 VDWAALS = 88115.3376 EELEC = -1234856.8369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 46223.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702996.3143 EKtot = 193836.2357 EPtot = -896832.5500 BOND = 9952.2462 ANGLE = 26236.1739 DIHED = 37945.8918 1-4 NB = 12623.3036 1-4 EEL = 163067.7594 VDWAALS = 88525.3793 EELEC = -1235183.3042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 46224.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -702994.3379 EKtot = 193821.9714 EPtot = -896816.3093 BOND = 9861.3249 ANGLE = 26148.1556 DIHED = 37936.7628 1-4 NB = 12700.8471 1-4 EEL = 163181.4375 VDWAALS = 87792.7444 EELEC = -1234437.5815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 46225.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -702992.2776 EKtot = 193478.0465 EPtot = -896470.3241 BOND = 9979.0169 ANGLE = 26220.2188 DIHED = 37978.7839 1-4 NB = 12609.4598 1-4 EEL = 163122.5291 VDWAALS = 88200.7480 EELEC = -1234581.0806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 46226.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702996.4234 EKtot = 193606.1128 EPtot = -896602.5362 BOND = 9845.2616 ANGLE = 26070.2364 DIHED = 37937.0991 1-4 NB = 12676.3757 1-4 EEL = 163157.4887 VDWAALS = 87888.0082 EELEC = -1234177.0059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 46227.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -702996.7800 EKtot = 194068.8716 EPtot = -897065.6516 BOND = 9832.0342 ANGLE = 26276.1217 DIHED = 37940.4208 1-4 NB = 12584.6807 1-4 EEL = 163166.9674 VDWAALS = 88606.3215 EELEC = -1235472.1978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 46228.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -702997.4638 EKtot = 194174.4695 EPtot = -897171.9333 BOND = 9966.0046 ANGLE = 25951.9285 DIHED = 38068.7138 1-4 NB = 12598.9525 1-4 EEL = 163179.4746 VDWAALS = 89018.7837 EELEC = -1235955.7911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 46229.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -702992.3348 EKtot = 193395.7860 EPtot = -896388.1208 BOND = 9907.3220 ANGLE = 26361.0097 DIHED = 38039.3944 1-4 NB = 12611.0527 1-4 EEL = 162954.1657 VDWAALS = 87272.5574 EELEC = -1233533.6227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 46230.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -702996.5487 EKtot = 193291.1714 EPtot = -896287.7201 BOND = 10040.3766 ANGLE = 26428.1276 DIHED = 37942.5058 1-4 NB = 12569.0453 1-4 EEL = 163035.3439 VDWAALS = 87918.8403 EELEC = -1234221.9596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 46231.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -702994.7321 EKtot = 193918.6313 EPtot = -896913.3634 BOND = 9943.2933 ANGLE = 26431.9444 DIHED = 38005.2053 1-4 NB = 12581.9069 1-4 EEL = 163053.8809 VDWAALS = 88422.1945 EELEC = -1235351.7886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 46232.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702994.5677 EKtot = 193911.5326 EPtot = -896906.1002 BOND = 9885.4898 ANGLE = 26276.9146 DIHED = 38043.0534 1-4 NB = 12612.1410 1-4 EEL = 163010.0717 VDWAALS = 88771.3726 EELEC = -1235505.1434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 46233.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -702995.0376 EKtot = 193913.3192 EPtot = -896908.3568 BOND = 9766.0899 ANGLE = 26589.4844 DIHED = 37943.6269 1-4 NB = 12580.7662 1-4 EEL = 163049.3670 VDWAALS = 87992.5732 EELEC = -1234830.2644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 46234.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -702995.3990 EKtot = 193477.1170 EPtot = -896472.5160 BOND = 9798.5813 ANGLE = 26301.4333 DIHED = 37884.3291 1-4 NB = 12695.5914 1-4 EEL = 163421.1632 VDWAALS = 88163.4561 EELEC = -1234737.0704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 46235.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -702995.0271 EKtot = 193939.9896 EPtot = -896935.0166 BOND = 9824.8639 ANGLE = 26385.1543 DIHED = 37830.3603 1-4 NB = 12712.9523 1-4 EEL = 163216.4445 VDWAALS = 87547.3881 EELEC = -1234452.1799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 46236.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -702993.8301 EKtot = 193624.0604 EPtot = -896617.8905 BOND = 9884.2084 ANGLE = 26300.6629 DIHED = 37960.9978 1-4 NB = 12707.5386 1-4 EEL = 163101.3202 VDWAALS = 87840.6452 EELEC = -1234413.2634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 46237.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -702982.8380 EKtot = 193346.7362 EPtot = -896329.5742 BOND = 9992.8367 ANGLE = 26495.8253 DIHED = 37966.1758 1-4 NB = 12554.8337 1-4 EEL = 163003.3778 VDWAALS = 87917.6393 EELEC = -1234260.2628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 46238.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -702992.8644 EKtot = 194054.4906 EPtot = -897047.3550 BOND = 10039.5930 ANGLE = 26286.9797 DIHED = 38007.7451 1-4 NB = 12563.0607 1-4 EEL = 162895.8105 VDWAALS = 87602.6602 EELEC = -1234443.2042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 46239.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702992.4750 EKtot = 193722.6849 EPtot = -896715.1599 BOND = 9853.4902 ANGLE = 26649.1026 DIHED = 37994.0512 1-4 NB = 12590.4413 1-4 EEL = 162980.7920 VDWAALS = 88584.3841 EELEC = -1235367.4214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 46240.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -702992.5423 EKtot = 193946.0351 EPtot = -896938.5774 BOND = 10036.4521 ANGLE = 26324.0172 DIHED = 37873.9752 1-4 NB = 12615.4039 1-4 EEL = 163085.2357 VDWAALS = 88451.0645 EELEC = -1235324.7259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 46241.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -702993.5897 EKtot = 193957.9452 EPtot = -896951.5349 BOND = 10005.4573 ANGLE = 26423.7021 DIHED = 37880.5282 1-4 NB = 12579.1695 1-4 EEL = 163099.4319 VDWAALS = 87861.5734 EELEC = -1234801.3973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 46242.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -702997.0505 EKtot = 193693.7659 EPtot = -896690.8164 BOND = 9828.8549 ANGLE = 26255.5016 DIHED = 37985.6994 1-4 NB = 12605.3170 1-4 EEL = 163206.2233 VDWAALS = 87723.9077 EELEC = -1234296.3203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 46243.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702990.5474 EKtot = 193727.1280 EPtot = -896717.6754 BOND = 9933.5432 ANGLE = 26321.6520 DIHED = 37903.9792 1-4 NB = 12601.0187 1-4 EEL = 163187.6230 VDWAALS = 88569.2371 EELEC = -1235234.7286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 46244.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -702991.2022 EKtot = 194085.8432 EPtot = -897077.0454 BOND = 9968.3350 ANGLE = 26336.2243 DIHED = 37934.3022 1-4 NB = 12518.6918 1-4 EEL = 162974.2906 VDWAALS = 87691.3292 EELEC = -1234500.2186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 46245.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -702994.1192 EKtot = 193696.9646 EPtot = -896691.0837 BOND = 9891.1704 ANGLE = 26445.8909 DIHED = 37924.4542 1-4 NB = 12609.9482 1-4 EEL = 163042.3796 VDWAALS = 88003.7911 EELEC = -1234608.7180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 46246.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -702993.2045 EKtot = 193849.5832 EPtot = -896842.7877 BOND = 10000.6221 ANGLE = 26539.1468 DIHED = 37945.0390 1-4 NB = 12574.0169 1-4 EEL = 162883.9452 VDWAALS = 87486.5178 EELEC = -1234272.0754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 46247.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -702995.6007 EKtot = 194118.5018 EPtot = -897114.1026 BOND = 9909.6225 ANGLE = 26294.8548 DIHED = 38016.3143 1-4 NB = 12597.8134 1-4 EEL = 163038.9533 VDWAALS = 87886.5701 EELEC = -1234858.2310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 46248.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -702994.3053 EKtot = 194136.2471 EPtot = -897130.5524 BOND = 9813.3520 ANGLE = 26441.3484 DIHED = 38006.7320 1-4 NB = 12641.8408 1-4 EEL = 162976.0420 VDWAALS = 88551.0797 EELEC = -1235560.9473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 46249.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702994.7720 EKtot = 193645.2520 EPtot = -896640.0240 BOND = 9939.4964 ANGLE = 26201.7794 DIHED = 38040.4822 1-4 NB = 12624.7470 1-4 EEL = 162977.4907 VDWAALS = 87692.0842 EELEC = -1234116.1040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 46250.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702989.0361 EKtot = 193924.3966 EPtot = -896913.4326 BOND = 9998.7744 ANGLE = 26163.9177 DIHED = 37885.2732 1-4 NB = 12531.7698 1-4 EEL = 163175.0812 VDWAALS = 87743.5183 EELEC = -1234411.7673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 46251.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -702992.9395 EKtot = 193544.0218 EPtot = -896536.9613 BOND = 9988.3630 ANGLE = 26327.2385 DIHED = 37912.1767 1-4 NB = 12540.7114 1-4 EEL = 163091.5307 VDWAALS = 86787.7960 EELEC = -1233184.7776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 46252.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702998.6223 EKtot = 193816.2784 EPtot = -896814.9007 BOND = 9956.5733 ANGLE = 26161.3774 DIHED = 37956.9775 1-4 NB = 12515.5002 1-4 EEL = 162987.3004 VDWAALS = 88466.9879 EELEC = -1234859.6173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 46253.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702995.5132 EKtot = 193630.2323 EPtot = -896625.7454 BOND = 9819.0088 ANGLE = 26262.3686 DIHED = 38006.5584 1-4 NB = 12655.4587 1-4 EEL = 162982.0174 VDWAALS = 88469.3885 EELEC = -1234820.5458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 46254.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702993.6757 EKtot = 194054.0710 EPtot = -897047.7466 BOND = 10025.2468 ANGLE = 26170.9106 DIHED = 37922.7268 1-4 NB = 12605.8905 1-4 EEL = 163243.8019 VDWAALS = 88007.7064 EELEC = -1235024.0296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 46255.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -702991.3859 EKtot = 193861.9178 EPtot = -896853.3037 BOND = 10049.5653 ANGLE = 26204.5190 DIHED = 37939.8307 1-4 NB = 12545.6103 1-4 EEL = 162950.3291 VDWAALS = 88315.0028 EELEC = -1234858.1609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 46256.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -702994.1764 EKtot = 193765.0750 EPtot = -896759.2514 BOND = 9863.7850 ANGLE = 26284.6125 DIHED = 37938.4906 1-4 NB = 12597.7985 1-4 EEL = 163261.7429 VDWAALS = 87556.9169 EELEC = -1234262.5979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 46257.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -702991.8381 EKtot = 193558.6840 EPtot = -896550.5221 BOND = 9929.8238 ANGLE = 26106.4112 DIHED = 38016.4399 1-4 NB = 12627.0746 1-4 EEL = 163165.1960 VDWAALS = 88216.9571 EELEC = -1234612.4246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 46258.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -702993.4939 EKtot = 193493.2182 EPtot = -896486.7122 BOND = 10032.6109 ANGLE = 26293.8010 DIHED = 38110.3330 1-4 NB = 12585.3586 1-4 EEL = 163094.1915 VDWAALS = 88334.6358 EELEC = -1234937.6430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 46259.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -702996.3255 EKtot = 193800.1928 EPtot = -896796.5183 BOND = 9931.8354 ANGLE = 26126.8556 DIHED = 38046.0732 1-4 NB = 12613.1950 1-4 EEL = 163274.6522 VDWAALS = 88304.3505 EELEC = -1235093.4802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 46260.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -702992.4998 EKtot = 193586.4053 EPtot = -896578.9050 BOND = 9940.6642 ANGLE = 26392.1460 DIHED = 37901.7012 1-4 NB = 12640.5692 1-4 EEL = 163210.3436 VDWAALS = 88238.8677 EELEC = -1234903.1970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 46261.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702992.4398 EKtot = 193723.1036 EPtot = -896715.5434 BOND = 9976.9363 ANGLE = 26171.9336 DIHED = 37886.5553 1-4 NB = 12662.8439 1-4 EEL = 163227.2983 VDWAALS = 88811.0862 EELEC = -1235452.1970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 46262.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -702993.2638 EKtot = 194053.4077 EPtot = -897046.6715 BOND = 10002.0853 ANGLE = 26074.5171 DIHED = 38001.8640 1-4 NB = 12601.7187 1-4 EEL = 163240.8404 VDWAALS = 87690.9460 EELEC = -1234658.6430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 46263.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -702989.1830 EKtot = 193380.8430 EPtot = -896370.0259 BOND = 9903.2989 ANGLE = 26495.9406 DIHED = 38008.5583 1-4 NB = 12501.4809 1-4 EEL = 163101.0367 VDWAALS = 87488.0319 EELEC = -1233868.3732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 46264.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -702991.9050 EKtot = 193923.4883 EPtot = -896915.3933 BOND = 9989.4951 ANGLE = 26381.7353 DIHED = 37918.2586 1-4 NB = 12679.7883 1-4 EEL = 163261.0364 VDWAALS = 88145.2336 EELEC = -1235290.9406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 46265.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -702994.7656 EKtot = 193906.8505 EPtot = -896901.6160 BOND = 10008.4760 ANGLE = 26185.4105 DIHED = 37948.7287 1-4 NB = 12574.7816 1-4 EEL = 162994.4525 VDWAALS = 88191.6420 EELEC = -1234805.1073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 46266.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -702998.5670 EKtot = 193787.7401 EPtot = -896786.3071 BOND = 9950.1889 ANGLE = 26074.5337 DIHED = 38064.3577 1-4 NB = 12675.7085 1-4 EEL = 163237.3371 VDWAALS = 88701.7993 EELEC = -1235490.2323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 46267.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -702991.3039 EKtot = 193609.2105 EPtot = -896600.5144 BOND = 9940.0272 ANGLE = 26421.5694 DIHED = 38001.5445 1-4 NB = 12673.3339 1-4 EEL = 163070.8768 VDWAALS = 87151.3373 EELEC = -1233859.2034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 46268.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -702985.8584 EKtot = 193632.4246 EPtot = -896618.2831 BOND = 9832.9655 ANGLE = 26490.4274 DIHED = 38072.8751 1-4 NB = 12673.7458 1-4 EEL = 163241.2956 VDWAALS = 88233.3890 EELEC = -1235162.9814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 46269.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -702993.6215 EKtot = 194136.8516 EPtot = -897130.4732 BOND = 9869.3067 ANGLE = 26220.1654 DIHED = 38033.2710 1-4 NB = 12705.2163 1-4 EEL = 163275.1380 VDWAALS = 88005.5274 EELEC = -1235239.0980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 46270.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -702989.0646 EKtot = 193460.6338 EPtot = -896449.6985 BOND = 9975.4159 ANGLE = 26380.2188 DIHED = 37879.9413 1-4 NB = 12585.0243 1-4 EEL = 163233.6420 VDWAALS = 87272.4283 EELEC = -1233776.3689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 46271.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -702994.0400 EKtot = 193754.2913 EPtot = -896748.3313 BOND = 9974.8783 ANGLE = 26227.5239 DIHED = 38011.7806 1-4 NB = 12611.5726 1-4 EEL = 163206.2169 VDWAALS = 87664.4442 EELEC = -1234444.7478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 46272.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -702992.5084 EKtot = 193639.3155 EPtot = -896631.8239 BOND = 9918.8600 ANGLE = 26423.7631 DIHED = 37954.5935 1-4 NB = 12594.2205 1-4 EEL = 163116.1202 VDWAALS = 88202.1018 EELEC = -1234841.4830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 46273.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702990.1075 EKtot = 193751.8319 EPtot = -896741.9394 BOND = 9940.7443 ANGLE = 26346.6193 DIHED = 37904.6892 1-4 NB = 12554.7560 1-4 EEL = 163043.6797 VDWAALS = 87689.5737 EELEC = -1234222.0015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 46274.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -702992.5500 EKtot = 193387.0277 EPtot = -896379.5777 BOND = 9921.3402 ANGLE = 26290.1907 DIHED = 37974.3665 1-4 NB = 12594.9899 1-4 EEL = 163158.8843 VDWAALS = 88290.4037 EELEC = -1234609.7530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 46275.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -702989.8957 EKtot = 193711.2605 EPtot = -896701.1563 BOND = 9892.7045 ANGLE = 26209.1652 DIHED = 37876.2774 1-4 NB = 12566.2446 1-4 EEL = 163054.9805 VDWAALS = 87879.1684 EELEC = -1234179.6969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 46276.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -702991.7727 EKtot = 193725.6153 EPtot = -896717.3880 BOND = 9937.5192 ANGLE = 26190.4067 DIHED = 37975.7584 1-4 NB = 12542.0494 1-4 EEL = 162999.4286 VDWAALS = 87862.8852 EELEC = -1234225.4354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 46277.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702994.6519 EKtot = 193887.8069 EPtot = -896882.4588 BOND = 9908.8401 ANGLE = 26274.8471 DIHED = 37921.7128 1-4 NB = 12687.3926 1-4 EEL = 163129.4286 VDWAALS = 88110.3833 EELEC = -1234915.0634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 46278.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -702992.5906 EKtot = 193815.9378 EPtot = -896808.5284 BOND = 9968.7368 ANGLE = 25918.3649 DIHED = 38118.7681 1-4 NB = 12635.7239 1-4 EEL = 163310.1581 VDWAALS = 88779.4854 EELEC = -1235539.7656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 46279.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -702993.2285 EKtot = 193836.7566 EPtot = -896829.9851 BOND = 9943.0490 ANGLE = 26176.3962 DIHED = 38044.0599 1-4 NB = 12556.0425 1-4 EEL = 163060.4410 VDWAALS = 88383.1449 EELEC = -1234993.1185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 46280.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -702993.9394 EKtot = 194108.9083 EPtot = -897102.8477 BOND = 9977.6938 ANGLE = 26295.4415 DIHED = 38019.1968 1-4 NB = 12653.8380 1-4 EEL = 163279.8238 VDWAALS = 88228.0069 EELEC = -1235556.8487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 46281.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -702988.1588 EKtot = 193502.5605 EPtot = -896490.7193 BOND = 10109.8128 ANGLE = 26132.5177 DIHED = 38028.3394 1-4 NB = 12585.5062 1-4 EEL = 163218.7991 VDWAALS = 87588.3089 EELEC = -1234154.0033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 46282.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -702989.2926 EKtot = 193199.4384 EPtot = -896188.7311 BOND = 9903.9129 ANGLE = 26108.4687 DIHED = 37991.6914 1-4 NB = 12641.3193 1-4 EEL = 163305.8017 VDWAALS = 87952.6774 EELEC = -1234092.6026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 46283.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -702988.0845 EKtot = 193615.9003 EPtot = -896603.9848 BOND = 9853.6260 ANGLE = 26188.0201 DIHED = 38002.3106 1-4 NB = 12675.2353 1-4 EEL = 163100.1053 VDWAALS = 88476.9361 EELEC = -1234900.2181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 46284.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -702988.6994 EKtot = 194031.9013 EPtot = -897020.6007 BOND = 9909.7717 ANGLE = 26404.6257 DIHED = 37942.1608 1-4 NB = 12613.9027 1-4 EEL = 163046.2149 VDWAALS = 87482.4884 EELEC = -1234419.7649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 46285.000 TEMP(K) = 304.16 PRESS = 0.0 Etot = -702990.2760 EKtot = 194378.6849 EPtot = -897368.9610 BOND = 9915.3565 ANGLE = 26197.1391 DIHED = 38127.3781 1-4 NB = 12550.2119 1-4 EEL = 163360.5144 VDWAALS = 87780.4226 EELEC = -1235299.9836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 46286.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -702991.7645 EKtot = 193490.5200 EPtot = -896482.2845 BOND = 9970.8647 ANGLE = 26356.1798 DIHED = 38035.0248 1-4 NB = 12526.0257 1-4 EEL = 163071.6949 VDWAALS = 87536.9352 EELEC = -1233979.0096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 46287.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -702988.9521 EKtot = 193603.0237 EPtot = -896591.9758 BOND = 9854.5373 ANGLE = 26457.1168 DIHED = 38060.4300 1-4 NB = 12575.0563 1-4 EEL = 163278.1591 VDWAALS = 88231.8776 EELEC = -1235049.1529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 46288.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -702990.2059 EKtot = 193223.2052 EPtot = -896213.4111 BOND = 10003.7288 ANGLE = 26297.4623 DIHED = 38061.0451 1-4 NB = 12509.4082 1-4 EEL = 163174.4798 VDWAALS = 88141.1650 EELEC = -1234400.7004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8256E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 46289.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -702990.9233 EKtot = 194145.7455 EPtot = -897136.6688 BOND = 9944.7089 ANGLE = 26332.5772 DIHED = 37996.4763 1-4 NB = 12617.0855 1-4 EEL = 162978.7663 VDWAALS = 88835.7653 EELEC = -1235842.0482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 46290.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -702987.5420 EKtot = 193499.8565 EPtot = -896487.3985 BOND = 9897.2447 ANGLE = 26323.0256 DIHED = 37907.4900 1-4 NB = 12593.3654 1-4 EEL = 163147.9637 VDWAALS = 88285.0098 EELEC = -1234641.4976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 46291.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -702991.2936 EKtot = 193646.9982 EPtot = -896638.2917 BOND = 9862.3265 ANGLE = 26535.8573 DIHED = 38037.2070 1-4 NB = 12571.4858 1-4 EEL = 163009.6906 VDWAALS = 88265.8602 EELEC = -1234920.7190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 46292.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -702989.8165 EKtot = 193933.1514 EPtot = -896922.9679 BOND = 9963.6697 ANGLE = 26182.8370 DIHED = 38105.0376 1-4 NB = 12579.8618 1-4 EEL = 163123.8540 VDWAALS = 87546.2483 EELEC = -1234424.4763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 46293.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -702987.1363 EKtot = 193529.1642 EPtot = -896516.3005 BOND = 9949.7568 ANGLE = 26194.9163 DIHED = 37974.2947 1-4 NB = 12651.8289 1-4 EEL = 163107.5448 VDWAALS = 88951.1506 EELEC = -1235345.7925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 46294.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -702988.5236 EKtot = 193511.1189 EPtot = -896499.6425 BOND = 10015.1443 ANGLE = 26339.9684 DIHED = 38086.0107 1-4 NB = 12565.2128 1-4 EEL = 163119.0250 VDWAALS = 88671.6438 EELEC = -1235296.6475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 46295.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702991.8874 EKtot = 193750.8851 EPtot = -896742.7725 BOND = 9920.1222 ANGLE = 26171.0522 DIHED = 37930.6047 1-4 NB = 12644.2738 1-4 EEL = 163115.3485 VDWAALS = 87687.5795 EELEC = -1234211.7534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 46296.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -702988.0184 EKtot = 193555.7533 EPtot = -896543.7716 BOND = 10011.0129 ANGLE = 26275.4470 DIHED = 37998.1963 1-4 NB = 12578.9145 1-4 EEL = 163101.7594 VDWAALS = 88058.2442 EELEC = -1234567.3459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 46297.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -702991.8216 EKtot = 193681.4491 EPtot = -896673.2707 BOND = 9972.0016 ANGLE = 26298.6501 DIHED = 38008.6941 1-4 NB = 12539.8383 1-4 EEL = 162937.7778 VDWAALS = 88080.5714 EELEC = -1234510.8040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 46298.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -702994.6297 EKtot = 194183.2913 EPtot = -897177.9210 BOND = 9885.0579 ANGLE = 26103.7300 DIHED = 37954.3347 1-4 NB = 12628.6026 1-4 EEL = 163002.7084 VDWAALS = 88323.2905 EELEC = -1235075.6452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 46299.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -702995.2791 EKtot = 194144.4133 EPtot = -897139.6924 BOND = 9904.4481 ANGLE = 26148.1398 DIHED = 37986.0053 1-4 NB = 12627.7242 1-4 EEL = 163146.2149 VDWAALS = 88365.8504 EELEC = -1235318.0752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 46300.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -702992.8899 EKtot = 193887.1509 EPtot = -896880.0408 BOND = 9959.9036 ANGLE = 26217.5020 DIHED = 37907.2257 1-4 NB = 12593.5266 1-4 EEL = 163061.5535 VDWAALS = 87927.6607 EELEC = -1234547.4128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8114E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 46300.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -702994.7048 EKtot = 193753.6373 EPtot = -896748.3421 BOND = 9931.3094 ANGLE = 26268.1815 DIHED = 38003.2365 1-4 NB = 12623.7954 1-4 EEL = 163143.1329 VDWAALS = 88025.4231 EELEC = -1234743.4209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8361E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 46300.000 TEMP(K) = 0.43 PRESS = 0.0 Etot = 3.2343 EKtot = 274.3342 EPtot = 275.0521 BOND = 84.5780 ANGLE = 121.3284 DIHED = 64.0067 1-4 NB = 47.7915 1-4 EEL = 119.6923 VDWAALS = 454.4156 EELEC = 582.0099 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 3.2154 Ewald error estimate: 0.2798E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11877.75 18.03 | Nonbond 51240.00 77.76 | Bond 21.76 0.03 | Angle 192.50 0.29 | Dihedral 625.49 0.95 | Shake 871.06 1.32 | RunMD 1064.15 1.61 | Other 1.17 0.00 | ------------------------------ | Total 65893.88 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 2811.69 4.27 | Build List 2386.25 3.62 | --------------------------------- | Total 5197.93 7.89 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 34764.12 52.76 | Exclude Masked 663.74 1.01 | Other 2290.13 3.48 | --------------------------------- | Total 37717.98 57.24 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 530.87 0.81 | Grid Charges 776.48 1.18 | Scalar Sum 2006.04 3.04 | Gradient Sum 1097.75 1.67 | FFT 3736.85 5.67 | --------------------------------- | Total 8147.99 12.37 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 144.45 0.22 | Image Reassign 31.08 0.05 | FFT Reassign 0.15 0.00 | ------------------------------------ | Total 175.68 0.27 | Master Setup CPU time: 2.78 seconds | Master NonSetup CPU time: 67982.20 seconds | Master Total CPU time: 67984.98 seconds 18.88 hours | Master Setup wall time: 3 seconds | Master NonSetup wall time: 68679 seconds | Master Total wall time: 68682 seconds 19.08 hours