------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 12/03/2008 at 11:54:50 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp320_prod48.out | INPCRD: 116_1XCK_apo_temp320_prod47.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp320_prod48.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp320_prod48.mdcrd | MDINFO: mdinfo |LOGFILE: logfile Here is the input file: MD simulation NVE &cntrl imin= 0, irest= 1, ntx = 5, ntb = 1, cut = 10, ntc = 2, ntf = 2, tol = 0.000001, ntt = 0, nstlim = 500000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 50000, ioutfm = 1, &ewald dsum_tol = 0.000001, / | Conditional Compilation Defines Used: | DIRFRC_COMTRANS | DIRFRC_EFS | MPI | PUBFFT | BINTRAJ | Largest sphere to fit in unit cell has radius = 86.961 | New format PARM file being parsed. | Version = 1.000 Date = 04/02/08 Time = 00:12:36 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 742804 NTYPES = 16 NBONH = 688820 MBONA = 54376 NTHETH = 127246 MTHETA = 73430 NPHIH = 237510 MPHIA = 172886 NHPARM = 0 NPARM = 0 NNB = 1449036 NRES = 218374 NBONA = 54376 NTHETA = 73430 NPHIA = 172886 NUMBND = 37 NUMANG = 73 NPTRA = 43 NATYP = 28 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 31 31 31 | Direct force subcell size = 6.8713 6.8713 6.8713 BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1000, ntrx = 1, ntwr = 50000 iwrap = 0, ntwx = 10000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 500000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00000 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 213.010 Box Y = 213.010 Box Z = 213.010 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 216 NFFT2 = 216 NFFT3 = 216 Cutoff= 10.000 Tol =0.100E-05 Ewald Coefficient = 0.31234 Interpolation order = 4 | PMEMD ewald parallel performance parameters: | block_fft = 1 | fft_blk_y_divisor = 4 | excl_recip = 1 | excl_master = 1 | atm_redist_freq = 32 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 75400.000 ps Number of triangulated 3-point waters found: 211038 Sum of charges from parm topology file = ************ Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 23182840 | Integers 25908593 | Nonbonded Pairs Initial Allocation: 2273676 | Running AMBER/MPI version on 256 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8987E-11 at 2.875760 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.77 |--------------------------------------------------- check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000 TIME(PS) = 75401.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644505.0473 EKtot = 488050.9799 EPtot = -2132556.0272 BOND = 20365.1105 ANGLE = 54494.9338 DIHED = 76289.5980 1-4 NB = 25234.1856 1-4 EEL = 341041.6176 VDWAALS = 230583.1282 EELEC = -2880564.6009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 75402.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644508.6267 EKtot = 488258.5359 EPtot = -2132767.1626 BOND = 20322.2022 ANGLE = 54143.1128 DIHED = 76442.7348 1-4 NB = 25298.0612 1-4 EEL = 341249.7933 VDWAALS = 230329.2760 EELEC = -2880552.3429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 75403.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644501.6413 EKtot = 488147.1094 EPtot = -2132648.7507 BOND = 20493.9580 ANGLE = 54092.3491 DIHED = 76311.2038 1-4 NB = 25224.2358 1-4 EEL = 341301.0524 VDWAALS = 231587.4214 EELEC = -2881658.9712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 75404.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644505.0117 EKtot = 488330.1947 EPtot = -2132835.2064 BOND = 20392.4569 ANGLE = 54113.0368 DIHED = 76303.6413 1-4 NB = 25292.7092 1-4 EEL = 341238.7866 VDWAALS = 230422.3067 EELEC = -2880598.1438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 75405.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644505.8080 EKtot = 487780.0291 EPtot = -2132285.8371 BOND = 20199.1893 ANGLE = 54131.3734 DIHED = 76203.0045 1-4 NB = 25361.8030 1-4 EEL = 341479.9185 VDWAALS = 230599.6999 EELEC = -2880260.8257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 75406.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644502.2095 EKtot = 488005.3665 EPtot = -2132507.5760 BOND = 20439.1945 ANGLE = 54633.2188 DIHED = 76076.5865 1-4 NB = 25263.9476 1-4 EEL = 341115.4720 VDWAALS = 230250.0869 EELEC = -2880286.0823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 75407.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644502.4878 EKtot = 488431.7546 EPtot = -2132934.2424 BOND = 20399.9185 ANGLE = 54316.4722 DIHED = 76278.9501 1-4 NB = 25178.2215 1-4 EEL = 341414.4948 VDWAALS = 230350.0473 EELEC = -2880872.3468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 75408.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644499.0331 EKtot = 487439.1000 EPtot = -2131938.1331 BOND = 20445.5636 ANGLE = 54280.5923 DIHED = 76373.5203 1-4 NB = 25157.6744 1-4 EEL = 341123.2632 VDWAALS = 230373.7285 EELEC = -2879692.4753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 75409.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644502.0108 EKtot = 487199.8134 EPtot = -2131701.8242 BOND = 20562.6816 ANGLE = 54301.1346 DIHED = 76337.7487 1-4 NB = 25273.2041 1-4 EEL = 341126.3758 VDWAALS = 229898.1800 EELEC = -2879201.1490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 75410.000 TEMP(K) = 319.66 PRESS = 0.0 Etot = -1644507.7800 EKtot = 488986.4379 EPtot = -2133494.2179 BOND = 20489.1571 ANGLE = 54179.9237 DIHED = 76291.5787 1-4 NB = 25217.1709 1-4 EEL = 341138.6775 VDWAALS = 230095.6315 EELEC = -2880906.3574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 75411.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644502.8899 EKtot = 488124.5460 EPtot = -2132627.4359 BOND = 20174.8291 ANGLE = 54635.3312 DIHED = 76195.9007 1-4 NB = 25290.2842 1-4 EEL = 341265.8521 VDWAALS = 231091.8109 EELEC = -2881281.4441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 75412.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644504.9421 EKtot = 487821.4481 EPtot = -2132326.3901 BOND = 20360.6037 ANGLE = 54434.0501 DIHED = 76194.2253 1-4 NB = 25340.8267 1-4 EEL = 341195.7056 VDWAALS = 229529.6299 EELEC = -2879381.4315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 75413.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644504.9432 EKtot = 488228.0794 EPtot = -2132733.0225 BOND = 20311.7456 ANGLE = 54432.9599 DIHED = 76342.9107 1-4 NB = 25179.7140 1-4 EEL = 341080.8019 VDWAALS = 232016.4195 EELEC = -2882097.5741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 75414.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644503.2412 EKtot = 488446.4650 EPtot = -2132949.7062 BOND = 20600.4854 ANGLE = 54230.0928 DIHED = 76392.4753 1-4 NB = 25212.0692 1-4 EEL = 340867.1534 VDWAALS = 230843.0354 EELEC = -2881095.0178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 75415.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644508.7786 EKtot = 488080.5816 EPtot = -2132589.3603 BOND = 20460.1749 ANGLE = 54384.4739 DIHED = 76406.8379 1-4 NB = 25308.3218 1-4 EEL = 340950.2489 VDWAALS = 230918.4696 EELEC = -2881017.8873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 75416.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644507.2764 EKtot = 488259.0757 EPtot = -2132766.3520 BOND = 20396.8854 ANGLE = 54277.7898 DIHED = 76443.0026 1-4 NB = 25317.6384 1-4 EEL = 340968.7336 VDWAALS = 230862.1169 EELEC = -2881032.5187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 75417.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644503.5523 EKtot = 488031.7902 EPtot = -2132535.3425 BOND = 20610.9792 ANGLE = 54453.6869 DIHED = 76314.3650 1-4 NB = 25301.8849 1-4 EEL = 341207.8120 VDWAALS = 230232.9219 EELEC = -2880656.9924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 75418.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644503.6577 EKtot = 488247.3491 EPtot = -2132751.0068 BOND = 20540.1385 ANGLE = 54598.2905 DIHED = 76191.2841 1-4 NB = 25296.8463 1-4 EEL = 341203.6216 VDWAALS = 230142.1255 EELEC = -2880723.3133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 75419.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644507.1109 EKtot = 487942.7893 EPtot = -2132449.9002 BOND = 20410.3824 ANGLE = 54305.7106 DIHED = 76227.2410 1-4 NB = 25215.1658 1-4 EEL = 341297.3344 VDWAALS = 230117.4122 EELEC = -2880023.1464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 75420.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644506.0776 EKtot = 487592.4822 EPtot = -2132098.5598 BOND = 20395.2814 ANGLE = 54107.8006 DIHED = 76395.3098 1-4 NB = 25171.5428 1-4 EEL = 341076.5163 VDWAALS = 230392.0699 EELEC = -2879637.0807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 75421.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644505.3585 EKtot = 488185.2650 EPtot = -2132690.6235 BOND = 20712.1658 ANGLE = 54114.0731 DIHED = 76420.8028 1-4 NB = 25310.9809 1-4 EEL = 341044.3938 VDWAALS = 231622.8436 EELEC = -2881915.8834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 75422.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644500.0785 EKtot = 487515.6697 EPtot = -2132015.7483 BOND = 20528.6083 ANGLE = 54593.2368 DIHED = 76338.3976 1-4 NB = 25147.8903 1-4 EEL = 340925.9548 VDWAALS = 232851.4944 EELEC = -2882401.3306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 75423.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644502.6844 EKtot = 487680.7586 EPtot = -2132183.4430 BOND = 20346.1110 ANGLE = 54710.5270 DIHED = 76283.8848 1-4 NB = 25211.1109 1-4 EEL = 341081.8918 VDWAALS = 231281.7181 EELEC = -2881098.6867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 75424.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644502.7255 EKtot = 487417.5011 EPtot = -2131920.2265 BOND = 20631.7198 ANGLE = 54387.4518 DIHED = 76210.3628 1-4 NB = 25228.0171 1-4 EEL = 340900.1064 VDWAALS = 229267.0212 EELEC = -2878544.9056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 75425.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644504.7532 EKtot = 487659.0977 EPtot = -2132163.8509 BOND = 20442.1973 ANGLE = 54517.4564 DIHED = 76134.4138 1-4 NB = 25243.1504 1-4 EEL = 341056.9548 VDWAALS = 231728.3365 EELEC = -2881286.3601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 75426.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644498.0501 EKtot = 487927.0889 EPtot = -2132425.1390 BOND = 20462.0392 ANGLE = 54068.2872 DIHED = 76318.1515 1-4 NB = 25335.5218 1-4 EEL = 341052.7518 VDWAALS = 231561.5869 EELEC = -2881223.4775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 75427.000 TEMP(K) = 318.18 PRESS = 0.0 Etot = -1644500.9871 EKtot = 486731.6697 EPtot = -2131232.6568 BOND = 20476.9028 ANGLE = 54271.9047 DIHED = 76122.7269 1-4 NB = 25291.1554 1-4 EEL = 341220.4293 VDWAALS = 230221.9001 EELEC = -2878837.6760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 75428.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644498.3472 EKtot = 488361.2451 EPtot = -2132859.5923 BOND = 20455.1201 ANGLE = 54084.8361 DIHED = 76347.0371 1-4 NB = 25219.8044 1-4 EEL = 341088.2565 VDWAALS = 231238.3436 EELEC = -2881292.9901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 75429.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644500.6243 EKtot = 488608.0520 EPtot = -2133108.6764 BOND = 20320.1702 ANGLE = 54156.7310 DIHED = 76202.2149 1-4 NB = 25278.7245 1-4 EEL = 341259.8859 VDWAALS = 230616.7779 EELEC = -2880943.1807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 75430.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644495.2132 EKtot = 487257.8068 EPtot = -2131753.0200 BOND = 20478.0701 ANGLE = 54404.2899 DIHED = 76195.5060 1-4 NB = 25224.6255 1-4 EEL = 341153.3554 VDWAALS = 230043.8614 EELEC = -2879252.7284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 75431.000 TEMP(K) = 318.31 PRESS = 0.0 Etot = -1644500.2209 EKtot = 486928.0557 EPtot = -2131428.2765 BOND = 20363.9908 ANGLE = 54665.2762 DIHED = 76179.9613 1-4 NB = 25255.7289 1-4 EEL = 341140.2385 VDWAALS = 231024.7830 EELEC = -2880058.2552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 75432.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644506.4647 EKtot = 487456.6705 EPtot = -2131963.1352 BOND = 20699.5651 ANGLE = 54324.1246 DIHED = 76377.7592 1-4 NB = 25174.1671 1-4 EEL = 341051.5504 VDWAALS = 230754.6145 EELEC = -2880344.9162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 75433.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644502.0739 EKtot = 488254.5370 EPtot = -2132756.6110 BOND = 20472.4515 ANGLE = 54189.2616 DIHED = 76204.8052 1-4 NB = 25311.2179 1-4 EEL = 341450.4878 VDWAALS = 230453.0246 EELEC = -2880837.8596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 75434.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644507.6661 EKtot = 488097.4273 EPtot = -2132605.0934 BOND = 20278.5446 ANGLE = 54489.6925 DIHED = 76217.2843 1-4 NB = 25233.0756 1-4 EEL = 341200.6860 VDWAALS = 231466.6698 EELEC = -2881491.0463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 75435.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644504.0038 EKtot = 487702.1514 EPtot = -2132206.1552 BOND = 20436.8173 ANGLE = 54473.6869 DIHED = 76239.3527 1-4 NB = 25165.8363 1-4 EEL = 341222.5686 VDWAALS = 230865.4860 EELEC = -2880609.9029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 75436.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644505.8914 EKtot = 488279.4709 EPtot = -2132785.3623 BOND = 20399.9971 ANGLE = 54498.2116 DIHED = 76144.1684 1-4 NB = 25148.9115 1-4 EEL = 340681.0089 VDWAALS = 230270.1632 EELEC = -2879927.8230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 75437.000 TEMP(K) = 318.24 PRESS = 0.0 Etot = -1644503.1443 EKtot = 486820.1284 EPtot = -2131323.2727 BOND = 20436.6943 ANGLE = 54340.3085 DIHED = 76150.1879 1-4 NB = 25227.2604 1-4 EEL = 341082.3335 VDWAALS = 230168.0643 EELEC = -2878728.1216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 75438.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644505.7478 EKtot = 487114.4761 EPtot = -2131620.2239 BOND = 20334.0847 ANGLE = 54246.1975 DIHED = 76246.8483 1-4 NB = 25186.2144 1-4 EEL = 341263.3851 VDWAALS = 231151.2318 EELEC = -2880048.1857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 75439.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644500.6958 EKtot = 487513.9193 EPtot = -2132014.6152 BOND = 20357.7774 ANGLE = 54297.1616 DIHED = 76225.9243 1-4 NB = 25274.5095 1-4 EEL = 341019.2640 VDWAALS = 231942.2194 EELEC = -2881131.4715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 75440.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644502.7727 EKtot = 487953.9054 EPtot = -2132456.6781 BOND = 20361.2969 ANGLE = 54412.8335 DIHED = 76234.9731 1-4 NB = 25340.6376 1-4 EEL = 341271.7345 VDWAALS = 229616.0980 EELEC = -2879694.2517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 75441.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644501.0690 EKtot = 487676.2018 EPtot = -2132177.2708 BOND = 20279.4577 ANGLE = 54518.5342 DIHED = 76345.7365 1-4 NB = 25267.3735 1-4 EEL = 341417.0522 VDWAALS = 231536.6465 EELEC = -2881542.0715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 75442.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644505.7314 EKtot = 487756.2474 EPtot = -2132261.9787 BOND = 20535.9972 ANGLE = 54422.2518 DIHED = 76134.7370 1-4 NB = 25184.0619 1-4 EEL = 341222.8042 VDWAALS = 229915.1447 EELEC = -2879676.9756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 75443.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644502.4210 EKtot = 488027.1151 EPtot = -2132529.5361 BOND = 20354.8045 ANGLE = 54216.7067 DIHED = 76298.2182 1-4 NB = 25427.3152 1-4 EEL = 341290.0808 VDWAALS = 230475.8851 EELEC = -2880592.5465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 75444.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644497.1913 EKtot = 487780.0348 EPtot = -2132277.2262 BOND = 20651.4760 ANGLE = 54384.6786 DIHED = 76226.6657 1-4 NB = 25045.7068 1-4 EEL = 340948.2971 VDWAALS = 231039.6032 EELEC = -2880573.6536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 75445.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644501.1747 EKtot = 487835.2083 EPtot = -2132336.3831 BOND = 20256.4831 ANGLE = 54433.2171 DIHED = 76217.4502 1-4 NB = 25199.7609 1-4 EEL = 341283.5453 VDWAALS = 230328.2371 EELEC = -2880055.0768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 75446.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644494.9150 EKtot = 487402.4439 EPtot = -2131897.3589 BOND = 20467.8054 ANGLE = 54520.8027 DIHED = 76200.5041 1-4 NB = 25146.1797 1-4 EEL = 341279.1179 VDWAALS = 230799.1515 EELEC = -2880310.9202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 75447.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644503.8256 EKtot = 487646.0858 EPtot = -2132149.9114 BOND = 20614.5897 ANGLE = 54365.2975 DIHED = 76096.2825 1-4 NB = 25159.2469 1-4 EEL = 341269.7432 VDWAALS = 230022.6927 EELEC = -2879677.7639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 75448.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644500.7287 EKtot = 488265.7468 EPtot = -2132766.4755 BOND = 20467.9372 ANGLE = 54173.6983 DIHED = 76386.0512 1-4 NB = 25294.2462 1-4 EEL = 341233.8622 VDWAALS = 231301.5656 EELEC = -2881623.8362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 75449.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644504.6255 EKtot = 488537.3496 EPtot = -2133041.9751 BOND = 20668.8611 ANGLE = 54078.3978 DIHED = 76263.9579 1-4 NB = 25234.3212 1-4 EEL = 341077.1853 VDWAALS = 230830.3295 EELEC = -2881195.0278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 75450.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644502.9088 EKtot = 487854.6382 EPtot = -2132357.5470 BOND = 20450.2406 ANGLE = 54371.3249 DIHED = 76255.8898 1-4 NB = 25130.0378 1-4 EEL = 341173.4724 VDWAALS = 230431.9989 EELEC = -2880170.5115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 75451.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644502.0095 EKtot = 487736.4078 EPtot = -2132238.4173 BOND = 20447.4853 ANGLE = 54240.2216 DIHED = 76259.1894 1-4 NB = 25309.9232 1-4 EEL = 341282.0437 VDWAALS = 231079.1892 EELEC = -2880856.4698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 75452.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644496.6885 EKtot = 487886.6661 EPtot = -2132383.3546 BOND = 20609.3263 ANGLE = 54282.2107 DIHED = 76290.9075 1-4 NB = 25273.7633 1-4 EEL = 341186.6924 VDWAALS = 230911.9195 EELEC = -2880938.1743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 75453.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644496.0756 EKtot = 487964.2609 EPtot = -2132460.3364 BOND = 20388.0327 ANGLE = 54141.0040 DIHED = 76510.3073 1-4 NB = 25332.0329 1-4 EEL = 341352.3592 VDWAALS = 231698.5789 EELEC = -2881882.6514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 75454.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644496.2832 EKtot = 487776.2560 EPtot = -2132272.5392 BOND = 20591.3157 ANGLE = 54555.2491 DIHED = 76097.5269 1-4 NB = 25232.3495 1-4 EEL = 341130.1715 VDWAALS = 230875.7754 EELEC = -2880754.9273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 75455.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644501.3189 EKtot = 487778.3337 EPtot = -2132279.6525 BOND = 20429.3744 ANGLE = 54331.5190 DIHED = 76268.3384 1-4 NB = 25261.5568 1-4 EEL = 341329.5687 VDWAALS = 230642.9804 EELEC = -2880542.9902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 75456.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644503.0877 EKtot = 488119.9026 EPtot = -2132622.9903 BOND = 20359.5174 ANGLE = 54560.2117 DIHED = 76281.8730 1-4 NB = 25335.5891 1-4 EEL = 341216.9576 VDWAALS = 230981.4319 EELEC = -2881358.5710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 75457.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644501.7540 EKtot = 488508.2282 EPtot = -2133009.9822 BOND = 20428.3056 ANGLE = 54195.5347 DIHED = 76257.0767 1-4 NB = 25274.3586 1-4 EEL = 341298.6053 VDWAALS = 230613.1063 EELEC = -2881076.9694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 75458.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644502.1340 EKtot = 488012.0798 EPtot = -2132514.2139 BOND = 20388.7681 ANGLE = 54465.7216 DIHED = 76197.4984 1-4 NB = 25248.1960 1-4 EEL = 341275.7747 VDWAALS = 231509.9702 EELEC = -2881600.1429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 75459.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644500.1568 EKtot = 487796.1531 EPtot = -2132296.3099 BOND = 20500.3068 ANGLE = 54229.1153 DIHED = 76436.4746 1-4 NB = 25305.6450 1-4 EEL = 341420.1457 VDWAALS = 231366.8353 EELEC = -2881554.8324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 75460.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644501.0267 EKtot = 488194.1431 EPtot = -2132695.1698 BOND = 20291.5477 ANGLE = 54309.4363 DIHED = 76076.0749 1-4 NB = 25153.6473 1-4 EEL = 341141.0538 VDWAALS = 230850.5071 EELEC = -2880517.4369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 75461.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644500.5319 EKtot = 487805.2088 EPtot = -2132305.7407 BOND = 20287.6753 ANGLE = 54158.8987 DIHED = 76248.1008 1-4 NB = 25243.0832 1-4 EEL = 341376.3661 VDWAALS = 230176.4560 EELEC = -2879796.3208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 75462.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644503.8418 EKtot = 487474.0019 EPtot = -2131977.8436 BOND = 20392.4773 ANGLE = 54354.6347 DIHED = 76343.7881 1-4 NB = 25340.9239 1-4 EEL = 341144.3337 VDWAALS = 231426.7417 EELEC = -2880980.7429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 75463.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644494.8246 EKtot = 488176.6593 EPtot = -2132671.4840 BOND = 20589.5192 ANGLE = 54534.8477 DIHED = 76205.8680 1-4 NB = 25129.4151 1-4 EEL = 340997.8295 VDWAALS = 230886.3915 EELEC = -2881015.3550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 75464.000 TEMP(K) = 318.28 PRESS = 0.0 Etot = -1644499.8797 EKtot = 486875.7439 EPtot = -2131375.6236 BOND = 20481.9369 ANGLE = 54414.8898 DIHED = 76159.9365 1-4 NB = 25189.6046 1-4 EEL = 341287.5303 VDWAALS = 230598.0696 EELEC = -2879507.5912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 75465.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644504.2285 EKtot = 487935.4576 EPtot = -2132439.6861 BOND = 20491.5722 ANGLE = 54327.1172 DIHED = 76131.1021 1-4 NB = 25238.7006 1-4 EEL = 341048.9794 VDWAALS = 230032.8197 EELEC = -2879709.9772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 75466.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644499.9779 EKtot = 488089.7580 EPtot = -2132589.7358 BOND = 20480.5701 ANGLE = 54358.8316 DIHED = 76259.8936 1-4 NB = 25277.7255 1-4 EEL = 341378.8852 VDWAALS = 230639.0427 EELEC = -2880984.6846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 75467.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644498.4514 EKtot = 487488.7924 EPtot = -2131987.2438 BOND = 20425.5350 ANGLE = 54473.4577 DIHED = 76300.2326 1-4 NB = 25240.8686 1-4 EEL = 341390.7753 VDWAALS = 229089.6718 EELEC = -2878907.7847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 75468.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644501.4339 EKtot = 488067.8444 EPtot = -2132569.2782 BOND = 20311.6876 ANGLE = 53922.3305 DIHED = 76270.9296 1-4 NB = 25359.6070 1-4 EEL = 341537.2297 VDWAALS = 230014.6654 EELEC = -2879985.7281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 75469.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644501.9352 EKtot = 487442.8998 EPtot = -2131944.8351 BOND = 20415.1640 ANGLE = 54155.9795 DIHED = 76158.6235 1-4 NB = 25194.3357 1-4 EEL = 341087.5257 VDWAALS = 230899.5564 EELEC = -2879856.0198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 75470.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644495.1814 EKtot = 487922.8623 EPtot = -2132418.0437 BOND = 20498.6653 ANGLE = 54204.8195 DIHED = 76211.5791 1-4 NB = 25261.0297 1-4 EEL = 341259.1843 VDWAALS = 231078.8229 EELEC = -2880932.1445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 75471.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644499.8630 EKtot = 487837.4844 EPtot = -2132337.3473 BOND = 20541.9353 ANGLE = 54261.5619 DIHED = 76202.9569 1-4 NB = 25194.2156 1-4 EEL = 341083.7571 VDWAALS = 230371.5953 EELEC = -2879993.3695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 75472.000 TEMP(K) = 319.58 PRESS = 0.0 Etot = -1644502.7848 EKtot = 488877.7930 EPtot = -2133380.5778 BOND = 20322.7234 ANGLE = 54253.1381 DIHED = 76051.1718 1-4 NB = 25171.0019 1-4 EEL = 341218.5177 VDWAALS = 231324.2311 EELEC = -2881721.3618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 75473.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644501.1198 EKtot = 487656.4305 EPtot = -2132157.5503 BOND = 20549.5307 ANGLE = 53929.4237 DIHED = 76306.1839 1-4 NB = 25131.8538 1-4 EEL = 341022.5434 VDWAALS = 230230.4011 EELEC = -2879327.4868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 75474.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644505.3871 EKtot = 487514.4377 EPtot = -2132019.8248 BOND = 20418.4111 ANGLE = 54277.1427 DIHED = 76366.0917 1-4 NB = 25330.1181 1-4 EEL = 341509.4713 VDWAALS = 231459.7654 EELEC = -2881380.8251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 75475.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644509.8658 EKtot = 488164.0251 EPtot = -2132673.8909 BOND = 20314.4606 ANGLE = 54240.2419 DIHED = 76254.0773 1-4 NB = 25188.6048 1-4 EEL = 341204.8576 VDWAALS = 229865.7340 EELEC = -2879741.8673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 75476.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644510.1687 EKtot = 488679.8015 EPtot = -2133189.9702 BOND = 20497.2539 ANGLE = 53937.8086 DIHED = 76386.3011 1-4 NB = 25330.0868 1-4 EEL = 341387.9559 VDWAALS = 230936.1011 EELEC = -2881665.4775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 75477.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644508.1459 EKtot = 487606.3805 EPtot = -2132114.5264 BOND = 20361.3100 ANGLE = 54052.9577 DIHED = 76246.2089 1-4 NB = 25221.3733 1-4 EEL = 341173.9965 VDWAALS = 230684.0819 EELEC = -2879854.4546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 75478.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644502.8364 EKtot = 487255.0903 EPtot = -2131757.9267 BOND = 20533.0344 ANGLE = 54317.7913 DIHED = 76199.6652 1-4 NB = 25173.5617 1-4 EEL = 341269.2960 VDWAALS = 228847.2245 EELEC = -2878098.4998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 75479.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644506.9548 EKtot = 488216.4898 EPtot = -2132723.4446 BOND = 20399.9434 ANGLE = 54199.3155 DIHED = 76349.6644 1-4 NB = 25326.7282 1-4 EEL = 340861.4055 VDWAALS = 231265.0597 EELEC = -2881125.5614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 75480.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644501.1961 EKtot = 487690.2888 EPtot = -2132191.4849 BOND = 20537.4647 ANGLE = 54267.5697 DIHED = 76149.1305 1-4 NB = 25316.3566 1-4 EEL = 341203.9562 VDWAALS = 230233.1010 EELEC = -2879899.0637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 75481.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644501.7440 EKtot = 487289.4399 EPtot = -2131791.1839 BOND = 20489.5365 ANGLE = 54576.2750 DIHED = 76368.7901 1-4 NB = 25354.2285 1-4 EEL = 341149.4489 VDWAALS = 230615.2063 EELEC = -2880344.6692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 75482.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644499.9380 EKtot = 487409.7330 EPtot = -2131909.6711 BOND = 20461.5158 ANGLE = 54317.8646 DIHED = 76188.3248 1-4 NB = 25198.9953 1-4 EEL = 341261.1169 VDWAALS = 230443.7975 EELEC = -2879781.2860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 75483.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644502.0778 EKtot = 487522.1398 EPtot = -2132024.2175 BOND = 20449.7322 ANGLE = 54096.5241 DIHED = 76282.9320 1-4 NB = 25317.2292 1-4 EEL = 341138.8422 VDWAALS = 232552.2388 EELEC = -2881861.7161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 75484.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644500.6544 EKtot = 487835.0953 EPtot = -2132335.7497 BOND = 20392.1321 ANGLE = 54299.7203 DIHED = 76274.7331 1-4 NB = 25301.4883 1-4 EEL = 341338.7293 VDWAALS = 229990.9185 EELEC = -2879933.4714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 75485.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644500.6420 EKtot = 487683.5181 EPtot = -2132184.1600 BOND = 20600.3195 ANGLE = 54282.6997 DIHED = 76192.3041 1-4 NB = 25240.5984 1-4 EEL = 340935.5464 VDWAALS = 230543.2752 EELEC = -2879978.9034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 75486.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644505.6190 EKtot = 487732.8189 EPtot = -2132238.4379 BOND = 20332.8578 ANGLE = 54075.6840 DIHED = 76253.7539 1-4 NB = 25350.2886 1-4 EEL = 341122.7013 VDWAALS = 229589.1983 EELEC = -2878962.9220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 75487.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644497.7698 EKtot = 487303.4114 EPtot = -2131801.1811 BOND = 20562.6093 ANGLE = 54327.3376 DIHED = 76235.4769 1-4 NB = 25201.4728 1-4 EEL = 341255.2433 VDWAALS = 229953.1066 EELEC = -2879336.4276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 75488.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644509.2007 EKtot = 487916.5600 EPtot = -2132425.7607 BOND = 20464.6114 ANGLE = 54051.2873 DIHED = 76138.7177 1-4 NB = 25252.8682 1-4 EEL = 341379.5988 VDWAALS = 230915.8632 EELEC = -2880628.7071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 75489.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644502.1796 EKtot = 487171.9933 EPtot = -2131674.1730 BOND = 20540.2145 ANGLE = 54478.3193 DIHED = 76292.9752 1-4 NB = 25203.6567 1-4 EEL = 341014.4384 VDWAALS = 229947.8059 EELEC = -2879151.5829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 75490.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644499.5315 EKtot = 488514.1873 EPtot = -2133013.7188 BOND = 20332.2911 ANGLE = 54234.3130 DIHED = 76100.0903 1-4 NB = 25142.4442 1-4 EEL = 341161.4384 VDWAALS = 230155.0994 EELEC = -2880139.3951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 75491.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644499.5124 EKtot = 487005.1008 EPtot = -2131504.6132 BOND = 20384.1001 ANGLE = 54371.2328 DIHED = 76217.1124 1-4 NB = 25287.8837 1-4 EEL = 341215.3839 VDWAALS = 230551.1991 EELEC = -2879531.5253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 75492.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644501.5896 EKtot = 487802.3532 EPtot = -2132303.9428 BOND = 20296.6960 ANGLE = 54317.2071 DIHED = 76348.3641 1-4 NB = 25138.3973 1-4 EEL = 341203.4635 VDWAALS = 231138.0264 EELEC = -2880746.0974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 75493.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644505.0549 EKtot = 488075.4667 EPtot = -2132580.5216 BOND = 20259.4737 ANGLE = 54155.5579 DIHED = 76278.4405 1-4 NB = 25367.5448 1-4 EEL = 341247.7010 VDWAALS = 230989.0173 EELEC = -2880878.2568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 75494.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644506.6392 EKtot = 488363.2714 EPtot = -2132869.9106 BOND = 20303.7036 ANGLE = 54184.4179 DIHED = 76308.5179 1-4 NB = 25280.9578 1-4 EEL = 341344.3183 VDWAALS = 231626.7163 EELEC = -2881918.5423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 75495.000 TEMP(K) = 319.55 PRESS = 0.0 Etot = -1644504.5424 EKtot = 488818.8517 EPtot = -2133323.3941 BOND = 20394.1189 ANGLE = 54144.8452 DIHED = 76487.6786 1-4 NB = 25139.4650 1-4 EEL = 341000.0018 VDWAALS = 231414.2201 EELEC = -2881903.7237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 75496.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644498.5186 EKtot = 487742.8032 EPtot = -2132241.3218 BOND = 20349.3800 ANGLE = 54328.8803 DIHED = 76249.6461 1-4 NB = 25279.8958 1-4 EEL = 341260.7739 VDWAALS = 231361.2593 EELEC = -2881071.1572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 75497.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644502.3832 EKtot = 487908.3868 EPtot = -2132410.7700 BOND = 20367.6909 ANGLE = 54371.9184 DIHED = 76344.6414 1-4 NB = 25138.2156 1-4 EEL = 341179.3198 VDWAALS = 230911.3886 EELEC = -2880723.9447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 75498.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644498.3358 EKtot = 487551.5612 EPtot = -2132049.8970 BOND = 20631.0996 ANGLE = 54184.7154 DIHED = 76091.5887 1-4 NB = 25221.0549 1-4 EEL = 341253.9410 VDWAALS = 230778.3892 EELEC = -2880210.6859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 75499.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644496.3265 EKtot = 486999.3075 EPtot = -2131495.6341 BOND = 20756.3726 ANGLE = 53994.2872 DIHED = 76177.7009 1-4 NB = 25257.6268 1-4 EEL = 341497.2767 VDWAALS = 230771.7496 EELEC = -2879950.6479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 75500.000 TEMP(K) = 318.13 PRESS = 0.0 Etot = -1644493.2673 EKtot = 486653.6915 EPtot = -2131146.9587 BOND = 20677.0584 ANGLE = 54282.6434 DIHED = 76145.9468 1-4 NB = 25260.4444 1-4 EEL = 341391.4444 VDWAALS = 230078.6112 EELEC = -2878983.1072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 75501.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644501.4328 EKtot = 488388.3946 EPtot = -2132889.8274 BOND = 20498.9050 ANGLE = 54407.6206 DIHED = 76021.8455 1-4 NB = 25360.5451 1-4 EEL = 341264.7609 VDWAALS = 230974.3386 EELEC = -2881417.8431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 75502.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644496.0958 EKtot = 487430.5176 EPtot = -2131926.6134 BOND = 20732.0072 ANGLE = 54068.3093 DIHED = 76241.5860 1-4 NB = 25235.8732 1-4 EEL = 341406.2815 VDWAALS = 231318.8228 EELEC = -2880929.4934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 75503.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644500.6915 EKtot = 487132.2023 EPtot = -2131632.8938 BOND = 20369.4716 ANGLE = 54126.4299 DIHED = 76260.4275 1-4 NB = 25271.4600 1-4 EEL = 341367.4844 VDWAALS = 229931.7055 EELEC = -2878959.8727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 75504.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644499.1079 EKtot = 488594.3707 EPtot = -2133093.4786 BOND = 20542.7433 ANGLE = 54183.6291 DIHED = 76135.5408 1-4 NB = 25341.0079 1-4 EEL = 341286.5371 VDWAALS = 230806.3977 EELEC = -2881389.3345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 75505.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644499.4806 EKtot = 487491.4932 EPtot = -2131990.9737 BOND = 20436.2880 ANGLE = 54202.1074 DIHED = 76063.1508 1-4 NB = 25346.4814 1-4 EEL = 341272.5103 VDWAALS = 229578.9566 EELEC = -2878890.4681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 75506.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644502.4469 EKtot = 487237.8911 EPtot = -2131740.3381 BOND = 20558.4671 ANGLE = 54488.8542 DIHED = 76131.9943 1-4 NB = 25241.3988 1-4 EEL = 341479.3308 VDWAALS = 232055.7972 EELEC = -2881696.1804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 75507.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644499.8641 EKtot = 487225.2484 EPtot = -2131725.1125 BOND = 20319.4948 ANGLE = 54444.8188 DIHED = 76249.2315 1-4 NB = 25245.2704 1-4 EEL = 341234.1794 VDWAALS = 229738.9160 EELEC = -2878957.0234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 75508.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644500.9174 EKtot = 488316.0294 EPtot = -2132816.9468 BOND = 20098.4563 ANGLE = 54596.8388 DIHED = 76106.5891 1-4 NB = 25330.3086 1-4 EEL = 341162.2803 VDWAALS = 230955.8488 EELEC = -2881067.2687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 75509.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644493.7128 EKtot = 487574.8316 EPtot = -2132068.5445 BOND = 20606.2736 ANGLE = 54048.0111 DIHED = 76141.9363 1-4 NB = 25279.6705 1-4 EEL = 341295.6072 VDWAALS = 230020.1203 EELEC = -2879460.1635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 75510.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644496.7978 EKtot = 487162.5986 EPtot = -2131659.3964 BOND = 20416.0709 ANGLE = 54131.4497 DIHED = 76199.4676 1-4 NB = 25209.4387 1-4 EEL = 341210.1178 VDWAALS = 230299.4605 EELEC = -2879125.4015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 75511.000 TEMP(K) = 318.25 PRESS = 0.0 Etot = -1644495.1568 EKtot = 486835.4510 EPtot = -2131330.6078 BOND = 20536.4510 ANGLE = 54388.7235 DIHED = 76182.7107 1-4 NB = 25374.7331 1-4 EEL = 341502.0508 VDWAALS = 230367.5414 EELEC = -2879682.8183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 75512.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644502.3827 EKtot = 487414.9694 EPtot = -2131917.3522 BOND = 20631.7429 ANGLE = 54161.5818 DIHED = 76155.7544 1-4 NB = 25147.1363 1-4 EEL = 341065.1358 VDWAALS = 231072.6522 EELEC = -2880151.3554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 75513.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644503.9647 EKtot = 488051.6030 EPtot = -2132555.5677 BOND = 20450.3795 ANGLE = 54166.5241 DIHED = 76177.6005 1-4 NB = 25251.7917 1-4 EEL = 341273.1252 VDWAALS = 230314.4285 EELEC = -2880189.4172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 75514.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644500.5046 EKtot = 487852.6238 EPtot = -2132353.1284 BOND = 20475.1400 ANGLE = 54166.6290 DIHED = 76044.2292 1-4 NB = 25390.4968 1-4 EEL = 341401.8946 VDWAALS = 230428.1478 EELEC = -2880259.6657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 75515.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644501.5428 EKtot = 487921.5633 EPtot = -2132423.1061 BOND = 20647.2832 ANGLE = 54347.5388 DIHED = 76178.0900 1-4 NB = 25246.0033 1-4 EEL = 341347.8988 VDWAALS = 231404.9408 EELEC = -2881594.8610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 75516.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644497.4250 EKtot = 487742.9502 EPtot = -2132240.3753 BOND = 20683.7052 ANGLE = 54288.0137 DIHED = 76036.1637 1-4 NB = 25261.4945 1-4 EEL = 341276.8776 VDWAALS = 229829.3684 EELEC = -2879615.9983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 75517.000 TEMP(K) = 319.54 PRESS = 0.0 Etot = -1644504.5683 EKtot = 488811.9804 EPtot = -2133316.5487 BOND = 20544.9981 ANGLE = 54237.1465 DIHED = 75997.9135 1-4 NB = 25185.7230 1-4 EEL = 341393.1201 VDWAALS = 230771.9085 EELEC = -2881447.3584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 75518.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644501.9271 EKtot = 487040.0226 EPtot = -2131541.9497 BOND = 20367.5848 ANGLE = 54360.5121 DIHED = 76119.1136 1-4 NB = 25349.6880 1-4 EEL = 341089.0956 VDWAALS = 231574.7355 EELEC = -2880402.6792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 75519.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644504.9299 EKtot = 487950.2066 EPtot = -2132455.1364 BOND = 20449.0021 ANGLE = 54233.1608 DIHED = 76253.8755 1-4 NB = 25246.0445 1-4 EEL = 341484.3477 VDWAALS = 230560.9924 EELEC = -2880682.5595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 75520.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644492.2947 EKtot = 487201.0768 EPtot = -2131693.3716 BOND = 20585.9160 ANGLE = 54506.5465 DIHED = 76179.0525 1-4 NB = 25245.0354 1-4 EEL = 341280.5858 VDWAALS = 229972.1537 EELEC = -2879462.6616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 75521.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644494.4629 EKtot = 487234.1145 EPtot = -2131728.5774 BOND = 20417.6709 ANGLE = 54420.0414 DIHED = 76251.7063 1-4 NB = 25181.7123 1-4 EEL = 341095.5579 VDWAALS = 230479.7222 EELEC = -2879574.9884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 75522.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644497.8147 EKtot = 487770.3130 EPtot = -2132268.1277 BOND = 20435.2481 ANGLE = 54088.4593 DIHED = 76283.0797 1-4 NB = 25191.6628 1-4 EEL = 341208.3322 VDWAALS = 231253.2941 EELEC = -2880728.2040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 75523.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644504.8557 EKtot = 488118.3229 EPtot = -2132623.1787 BOND = 20399.5633 ANGLE = 54064.1086 DIHED = 76216.4351 1-4 NB = 25329.6838 1-4 EEL = 341494.7255 VDWAALS = 231233.8106 EELEC = -2881361.5056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 75524.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644498.4345 EKtot = 488537.4017 EPtot = -2133035.8362 BOND = 20614.6952 ANGLE = 54132.5717 DIHED = 76290.7922 1-4 NB = 25247.3280 1-4 EEL = 341380.0690 VDWAALS = 229331.2020 EELEC = -2880032.4943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 75525.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644496.6070 EKtot = 487599.9257 EPtot = -2132096.5327 BOND = 20321.9157 ANGLE = 54512.7868 DIHED = 76240.5280 1-4 NB = 25262.2091 1-4 EEL = 341223.6379 VDWAALS = 230678.0881 EELEC = -2880335.6982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 75526.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644503.4789 EKtot = 488086.2375 EPtot = -2132589.7164 BOND = 20547.5853 ANGLE = 54423.9715 DIHED = 76310.6240 1-4 NB = 25337.0474 1-4 EEL = 341366.3198 VDWAALS = 231933.6544 EELEC = -2882508.9189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 75527.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644500.8236 EKtot = 488153.4122 EPtot = -2132654.2357 BOND = 20371.9332 ANGLE = 54582.1345 DIHED = 76198.0594 1-4 NB = 25178.6570 1-4 EEL = 341670.4711 VDWAALS = 230625.1126 EELEC = -2881280.6035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 75528.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644497.4077 EKtot = 487321.1864 EPtot = -2131818.5941 BOND = 20813.9980 ANGLE = 54306.4994 DIHED = 76167.1809 1-4 NB = 25235.1852 1-4 EEL = 341151.5203 VDWAALS = 231215.2355 EELEC = -2880708.2134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 75529.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644509.9451 EKtot = 488039.7022 EPtot = -2132549.6473 BOND = 20621.2110 ANGLE = 54601.6732 DIHED = 76289.3626 1-4 NB = 25219.7017 1-4 EEL = 341413.5682 VDWAALS = 230920.8428 EELEC = -2881616.0068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 75530.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644507.6892 EKtot = 487760.9704 EPtot = -2132268.6596 BOND = 20480.7062 ANGLE = 54374.4197 DIHED = 76202.0206 1-4 NB = 25323.1647 1-4 EEL = 341553.0345 VDWAALS = 231464.1400 EELEC = -2881666.1454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 75531.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644503.9315 EKtot = 487728.0125 EPtot = -2132231.9440 BOND = 20634.7023 ANGLE = 54380.5856 DIHED = 76140.0366 1-4 NB = 25299.4583 1-4 EEL = 341449.7114 VDWAALS = 230289.2786 EELEC = -2880425.7168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 75532.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644500.6596 EKtot = 488125.7580 EPtot = -2132626.4175 BOND = 20574.7403 ANGLE = 54392.4838 DIHED = 76171.2749 1-4 NB = 25342.1862 1-4 EEL = 341332.6326 VDWAALS = 230678.7069 EELEC = -2881118.4421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 75533.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644499.2278 EKtot = 488016.1367 EPtot = -2132515.3645 BOND = 20569.8539 ANGLE = 54425.5773 DIHED = 76313.0117 1-4 NB = 25202.1939 1-4 EEL = 341312.4856 VDWAALS = 231049.1102 EELEC = -2881387.5970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 75534.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644500.7789 EKtot = 488405.8270 EPtot = -2132906.6058 BOND = 20763.4486 ANGLE = 54537.7824 DIHED = 76148.1864 1-4 NB = 25211.5192 1-4 EEL = 341334.8402 VDWAALS = 229651.1596 EELEC = -2880553.5422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 75535.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644501.1943 EKtot = 488116.4739 EPtot = -2132617.6682 BOND = 20647.1945 ANGLE = 54152.1305 DIHED = 76229.4149 1-4 NB = 25193.3347 1-4 EEL = 341050.9510 VDWAALS = 229895.8725 EELEC = -2879786.5663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 75536.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644499.4436 EKtot = 488128.1463 EPtot = -2132627.5899 BOND = 20366.8514 ANGLE = 54740.3842 DIHED = 76411.3502 1-4 NB = 25253.7721 1-4 EEL = 341201.6036 VDWAALS = 229899.3505 EELEC = -2880500.9019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 75537.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644502.6981 EKtot = 487909.0285 EPtot = -2132411.7266 BOND = 20404.6240 ANGLE = 54732.5246 DIHED = 76166.5965 1-4 NB = 25366.4993 1-4 EEL = 341735.9184 VDWAALS = 229664.5909 EELEC = -2880482.4802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 75538.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644507.1517 EKtot = 488387.3878 EPtot = -2132894.5394 BOND = 20394.4794 ANGLE = 54709.3786 DIHED = 76269.0276 1-4 NB = 25175.5330 1-4 EEL = 341208.1878 VDWAALS = 231189.1246 EELEC = -2881840.2704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 75539.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644498.5865 EKtot = 488062.9500 EPtot = -2132561.5365 BOND = 20437.5457 ANGLE = 54383.4190 DIHED = 76279.4081 1-4 NB = 25307.3852 1-4 EEL = 341386.7729 VDWAALS = 231343.8956 EELEC = -2881699.9631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 75540.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644497.8804 EKtot = 487683.2671 EPtot = -2132181.1475 BOND = 20271.2916 ANGLE = 54402.6222 DIHED = 76269.6821 1-4 NB = 25309.0006 1-4 EEL = 341562.8630 VDWAALS = 230586.3780 EELEC = -2880582.9850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 75541.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644497.8966 EKtot = 488171.8294 EPtot = -2132669.7261 BOND = 20537.3007 ANGLE = 54552.6858 DIHED = 76179.9046 1-4 NB = 25224.0851 1-4 EEL = 341159.1442 VDWAALS = 231515.6291 EELEC = -2881838.4755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 75542.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644501.7591 EKtot = 488024.2892 EPtot = -2132526.0482 BOND = 20447.9640 ANGLE = 54381.7272 DIHED = 76489.2034 1-4 NB = 25253.4025 1-4 EEL = 341371.4005 VDWAALS = 230119.1763 EELEC = -2880588.9223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 75543.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644502.4891 EKtot = 487211.7271 EPtot = -2131714.2163 BOND = 20467.3595 ANGLE = 54405.4094 DIHED = 76248.2886 1-4 NB = 25393.2403 1-4 EEL = 341134.7034 VDWAALS = 230543.4201 EELEC = -2879906.6377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 75544.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644500.6207 EKtot = 487712.5438 EPtot = -2132213.1645 BOND = 20519.3665 ANGLE = 54246.1974 DIHED = 76053.8312 1-4 NB = 25280.4178 1-4 EEL = 341243.2536 VDWAALS = 230575.3640 EELEC = -2880131.5951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 75545.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644500.0408 EKtot = 487993.0062 EPtot = -2132493.0470 BOND = 20335.5996 ANGLE = 54571.7265 DIHED = 76294.9778 1-4 NB = 25388.8638 1-4 EEL = 341458.3828 VDWAALS = 230002.2344 EELEC = -2880544.8317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 75546.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644506.6718 EKtot = 488089.4972 EPtot = -2132596.1690 BOND = 20583.6159 ANGLE = 54095.5556 DIHED = 76211.6211 1-4 NB = 25269.3514 1-4 EEL = 341387.6742 VDWAALS = 230673.2332 EELEC = -2880817.2204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 75547.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644501.1087 EKtot = 488165.0892 EPtot = -2132666.1979 BOND = 20356.6815 ANGLE = 54761.0731 DIHED = 76236.1200 1-4 NB = 25216.6812 1-4 EEL = 341199.9968 VDWAALS = 229487.6860 EELEC = -2879924.4365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 75548.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644497.0016 EKtot = 487772.0706 EPtot = -2132269.0722 BOND = 20717.5737 ANGLE = 54614.0225 DIHED = 76309.7196 1-4 NB = 25165.8689 1-4 EEL = 341361.3965 VDWAALS = 232813.3662 EELEC = -2883251.0196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 75549.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644499.3398 EKtot = 487042.8940 EPtot = -2131542.2339 BOND = 20656.6611 ANGLE = 54401.4213 DIHED = 76214.3450 1-4 NB = 25165.8683 1-4 EEL = 341499.5497 VDWAALS = 231387.0627 EELEC = -2880867.1419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 75550.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644504.0839 EKtot = 487719.3664 EPtot = -2132223.4502 BOND = 20603.5378 ANGLE = 54254.9249 DIHED = 76060.8504 1-4 NB = 25294.0353 1-4 EEL = 341420.5574 VDWAALS = 230401.9126 EELEC = -2880259.2686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 75551.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644500.7930 EKtot = 487468.2724 EPtot = -2131969.0654 BOND = 20247.7710 ANGLE = 54489.3138 DIHED = 76248.8763 1-4 NB = 25371.8814 1-4 EEL = 341302.6893 VDWAALS = 230709.9254 EELEC = -2880339.5226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 75552.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644496.2359 EKtot = 487678.6694 EPtot = -2132174.9053 BOND = 20501.6335 ANGLE = 54659.9586 DIHED = 76260.4254 1-4 NB = 25191.2072 1-4 EEL = 341358.8017 VDWAALS = 229987.3781 EELEC = -2880134.3098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 75553.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644498.1870 EKtot = 487834.5998 EPtot = -2132332.7868 BOND = 20501.2296 ANGLE = 54541.3095 DIHED = 76199.0260 1-4 NB = 25334.6674 1-4 EEL = 341514.1709 VDWAALS = 231083.7296 EELEC = -2881506.9198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 75554.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644503.1790 EKtot = 487851.1606 EPtot = -2132354.3396 BOND = 20451.3014 ANGLE = 54229.0620 DIHED = 76123.0756 1-4 NB = 25219.4128 1-4 EEL = 341215.7221 VDWAALS = 228896.6210 EELEC = -2878489.5344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 75555.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644499.8595 EKtot = 487622.6926 EPtot = -2132122.5521 BOND = 20367.5016 ANGLE = 54258.5455 DIHED = 76181.1549 1-4 NB = 25246.7744 1-4 EEL = 341367.2091 VDWAALS = 231128.4445 EELEC = -2880672.1821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 75556.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644498.9284 EKtot = 487302.7722 EPtot = -2131801.7006 BOND = 20670.7193 ANGLE = 54045.4928 DIHED = 76136.0533 1-4 NB = 25405.1208 1-4 EEL = 341437.4646 VDWAALS = 230790.6270 EELEC = -2880287.1784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 75557.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644506.7688 EKtot = 488007.5275 EPtot = -2132514.2964 BOND = 20531.6672 ANGLE = 54066.0324 DIHED = 76243.6831 1-4 NB = 25347.7320 1-4 EEL = 341529.8514 VDWAALS = 231737.9727 EELEC = -2881971.2352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 75558.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644501.9789 EKtot = 487746.8642 EPtot = -2132248.8431 BOND = 20500.1404 ANGLE = 54590.1072 DIHED = 76164.2699 1-4 NB = 25124.7769 1-4 EEL = 341258.2749 VDWAALS = 230864.1808 EELEC = -2880750.5932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 75559.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644498.0305 EKtot = 488125.2556 EPtot = -2132623.2862 BOND = 20465.8757 ANGLE = 54765.5577 DIHED = 76307.4763 1-4 NB = 25230.3958 1-4 EEL = 341510.9222 VDWAALS = 231537.9631 EELEC = -2882441.4770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 75560.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644499.1140 EKtot = 487575.5139 EPtot = -2132074.6278 BOND = 20494.7006 ANGLE = 54617.1713 DIHED = 76112.6367 1-4 NB = 25272.3941 1-4 EEL = 341270.7986 VDWAALS = 231046.4594 EELEC = -2880888.7886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 75561.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644502.3022 EKtot = 487734.4147 EPtot = -2132236.7169 BOND = 20394.1862 ANGLE = 54568.4995 DIHED = 76249.6976 1-4 NB = 25328.2215 1-4 EEL = 341156.6648 VDWAALS = 229864.6238 EELEC = -2879798.6104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 75562.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644508.7253 EKtot = 488617.3720 EPtot = -2133126.0973 BOND = 20532.4403 ANGLE = 54096.1462 DIHED = 76249.0319 1-4 NB = 25352.9041 1-4 EEL = 341409.8951 VDWAALS = 230603.8712 EELEC = -2881370.3860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 75563.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644493.3494 EKtot = 488110.7584 EPtot = -2132604.1078 BOND = 20455.2216 ANGLE = 54433.8074 DIHED = 76337.2633 1-4 NB = 25156.5373 1-4 EEL = 341168.7792 VDWAALS = 231398.3156 EELEC = -2881554.0321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 75564.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644500.4406 EKtot = 487855.2444 EPtot = -2132355.6849 BOND = 20417.9213 ANGLE = 54508.5822 DIHED = 76178.4755 1-4 NB = 25231.2720 1-4 EEL = 341224.3223 VDWAALS = 230431.1583 EELEC = -2880347.4166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 75565.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644492.9655 EKtot = 487652.9197 EPtot = -2132145.8852 BOND = 20606.6932 ANGLE = 54520.6027 DIHED = 76081.1363 1-4 NB = 25116.0272 1-4 EEL = 341214.6742 VDWAALS = 230522.5844 EELEC = -2880207.6032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 75566.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644496.9823 EKtot = 487319.7537 EPtot = -2131816.7360 BOND = 20395.2207 ANGLE = 54400.9984 DIHED = 76314.5886 1-4 NB = 25171.1135 1-4 EEL = 341449.1511 VDWAALS = 230676.3328 EELEC = -2880224.1411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 75567.000 TEMP(K) = 318.30 PRESS = 0.0 Etot = -1644496.7633 EKtot = 486909.8194 EPtot = -2131406.5828 BOND = 20513.2451 ANGLE = 54386.9137 DIHED = 76284.7064 1-4 NB = 25266.7511 1-4 EEL = 341504.3024 VDWAALS = 229970.2017 EELEC = -2879332.7031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 75568.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644496.3828 EKtot = 487447.0444 EPtot = -2131943.4272 BOND = 20596.5560 ANGLE = 54188.2589 DIHED = 76099.8157 1-4 NB = 25201.2015 1-4 EEL = 341484.5226 VDWAALS = 230016.2715 EELEC = -2879530.0535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 75569.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644493.9977 EKtot = 487336.1114 EPtot = -2131830.1091 BOND = 20516.5819 ANGLE = 54468.5151 DIHED = 76244.5726 1-4 NB = 25246.9853 1-4 EEL = 341356.0083 VDWAALS = 230782.2374 EELEC = -2880445.0097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 75570.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644495.8977 EKtot = 487424.2342 EPtot = -2131920.1320 BOND = 20399.4904 ANGLE = 54649.9993 DIHED = 75945.1823 1-4 NB = 25337.1668 1-4 EEL = 341371.0910 VDWAALS = 230645.1500 EELEC = -2880268.2118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 75571.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644492.7722 EKtot = 487820.8289 EPtot = -2132313.6011 BOND = 20604.3804 ANGLE = 54024.7605 DIHED = 76013.5133 1-4 NB = 25234.8178 1-4 EEL = 341377.5682 VDWAALS = 231152.3345 EELEC = -2880720.9759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 75572.000 TEMP(K) = 319.50 PRESS = 0.0 Etot = -1644500.0836 EKtot = 488741.2305 EPtot = -2133241.3141 BOND = 20635.7655 ANGLE = 54054.8147 DIHED = 76114.2384 1-4 NB = 25221.7937 1-4 EEL = 341410.2737 VDWAALS = 230302.4576 EELEC = -2880980.6578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 75573.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644490.8538 EKtot = 488287.7552 EPtot = -2132778.6090 BOND = 20592.4421 ANGLE = 54171.4487 DIHED = 76206.6495 1-4 NB = 25294.2476 1-4 EEL = 341506.9606 VDWAALS = 231609.4114 EELEC = -2882159.7688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 75574.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644502.9244 EKtot = 488481.5150 EPtot = -2132984.4394 BOND = 20412.0147 ANGLE = 54045.3669 DIHED = 76307.8258 1-4 NB = 25303.9540 1-4 EEL = 341449.7226 VDWAALS = 230141.5236 EELEC = -2880644.8470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 75575.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644499.3774 EKtot = 487641.9716 EPtot = -2132141.3490 BOND = 20580.9660 ANGLE = 54061.9372 DIHED = 76301.9332 1-4 NB = 25260.0056 1-4 EEL = 341442.1426 VDWAALS = 232588.6510 EELEC = -2882376.9846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 75576.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644498.2564 EKtot = 487138.1691 EPtot = -2131636.4255 BOND = 20449.7769 ANGLE = 54545.7513 DIHED = 76223.2442 1-4 NB = 25142.0798 1-4 EEL = 341678.8302 VDWAALS = 231812.6601 EELEC = -2881488.7679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 75577.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644500.1457 EKtot = 487728.3918 EPtot = -2132228.5375 BOND = 20491.8795 ANGLE = 54311.6817 DIHED = 76243.1423 1-4 NB = 25216.4537 1-4 EEL = 341216.5383 VDWAALS = 231318.2964 EELEC = -2881026.5293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 75578.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644503.9379 EKtot = 488014.6818 EPtot = -2132518.6197 BOND = 20566.9896 ANGLE = 54466.0373 DIHED = 76179.3049 1-4 NB = 25164.0823 1-4 EEL = 341327.5717 VDWAALS = 229845.5097 EELEC = -2880068.1153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 75579.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644495.0630 EKtot = 487253.3895 EPtot = -2131748.4526 BOND = 20568.8095 ANGLE = 54410.7502 DIHED = 76258.2297 1-4 NB = 25237.7389 1-4 EEL = 341159.1901 VDWAALS = 231978.0348 EELEC = -2881361.2057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 75580.000 TEMP(K) = 319.59 PRESS = 0.0 Etot = -1644500.6065 EKtot = 488889.9974 EPtot = -2133390.6039 BOND = 20425.7078 ANGLE = 54445.4630 DIHED = 76259.9616 1-4 NB = 25216.4992 1-4 EEL = 341116.8526 VDWAALS = 230860.3562 EELEC = -2881715.4443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 75581.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644497.4818 EKtot = 487612.4988 EPtot = -2132109.9806 BOND = 20486.9526 ANGLE = 54258.1254 DIHED = 76416.6277 1-4 NB = 25302.2861 1-4 EEL = 341569.2549 VDWAALS = 231122.3639 EELEC = -2881265.5912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 75582.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644502.2398 EKtot = 488169.6195 EPtot = -2132671.8593 BOND = 20439.9138 ANGLE = 54276.5375 DIHED = 76299.2906 1-4 NB = 25109.0477 1-4 EEL = 341269.8213 VDWAALS = 231270.3323 EELEC = -2881336.8026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 75583.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644498.8662 EKtot = 488187.6070 EPtot = -2132686.4732 BOND = 20768.4860 ANGLE = 54402.9141 DIHED = 76224.3447 1-4 NB = 25252.7121 1-4 EEL = 341153.4491 VDWAALS = 230806.9294 EELEC = -2881295.3085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 75584.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644497.1103 EKtot = 487528.9685 EPtot = -2132026.0788 BOND = 20583.8548 ANGLE = 54033.6313 DIHED = 76279.9107 1-4 NB = 25286.9485 1-4 EEL = 341412.6775 VDWAALS = 230678.4087 EELEC = -2880301.5103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 75585.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644496.0679 EKtot = 488382.9496 EPtot = -2132879.0175 BOND = 20285.7434 ANGLE = 54147.4138 DIHED = 76218.2540 1-4 NB = 25217.3056 1-4 EEL = 341304.6592 VDWAALS = 230758.2655 EELEC = -2880810.6591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 75586.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644499.5680 EKtot = 488136.3161 EPtot = -2132635.8841 BOND = 20331.5812 ANGLE = 54324.1964 DIHED = 76442.9194 1-4 NB = 25116.6575 1-4 EEL = 341369.9001 VDWAALS = 231106.8301 EELEC = -2881327.9688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 75587.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644496.6289 EKtot = 487807.5506 EPtot = -2132304.1794 BOND = 20562.1956 ANGLE = 54225.8659 DIHED = 76190.9004 1-4 NB = 25316.0376 1-4 EEL = 341208.1765 VDWAALS = 230327.1371 EELEC = -2880134.4924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 75588.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644504.2115 EKtot = 487407.2766 EPtot = -2131911.4882 BOND = 20427.5277 ANGLE = 54100.6571 DIHED = 76270.1362 1-4 NB = 25311.2513 1-4 EEL = 341611.5799 VDWAALS = 229745.6886 EELEC = -2879378.3290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 75589.000 TEMP(K) = 319.53 PRESS = 0.0 Etot = -1644508.5545 EKtot = 488801.2409 EPtot = -2133309.7955 BOND = 20645.3922 ANGLE = 54032.5411 DIHED = 76225.6138 1-4 NB = 25244.3636 1-4 EEL = 341333.4112 VDWAALS = 229117.9241 EELEC = -2879909.0414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 75590.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644505.1579 EKtot = 488245.0043 EPtot = -2132750.1622 BOND = 20424.6940 ANGLE = 54036.3582 DIHED = 76119.3893 1-4 NB = 25290.6073 1-4 EEL = 341590.0857 VDWAALS = 231185.2178 EELEC = -2881396.5146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 75591.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644502.1874 EKtot = 487542.4476 EPtot = -2132044.6350 BOND = 20551.6931 ANGLE = 54283.0858 DIHED = 76226.1212 1-4 NB = 25250.5291 1-4 EEL = 341339.6243 VDWAALS = 230527.2130 EELEC = -2880222.9015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 75592.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644499.0720 EKtot = 487367.0219 EPtot = -2131866.0939 BOND = 20404.8611 ANGLE = 54283.0486 DIHED = 76241.8857 1-4 NB = 25212.0774 1-4 EEL = 341061.9115 VDWAALS = 229927.0923 EELEC = -2878996.9704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 75593.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644496.8003 EKtot = 487665.3593 EPtot = -2132162.1596 BOND = 20193.7874 ANGLE = 54585.1190 DIHED = 76140.3862 1-4 NB = 25233.1607 1-4 EEL = 341152.6533 VDWAALS = 229820.8299 EELEC = -2879288.0961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 75594.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644498.4395 EKtot = 487833.9482 EPtot = -2132332.3877 BOND = 20594.3315 ANGLE = 54193.2275 DIHED = 76231.8193 1-4 NB = 25224.8885 1-4 EEL = 341243.2749 VDWAALS = 231333.3455 EELEC = -2881153.2750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 75595.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644501.6772 EKtot = 487851.6537 EPtot = -2132353.3309 BOND = 20454.2523 ANGLE = 54076.1852 DIHED = 76273.1363 1-4 NB = 25252.6884 1-4 EEL = 341379.6391 VDWAALS = 229529.7211 EELEC = -2879318.9532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 75596.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644497.6260 EKtot = 487826.7239 EPtot = -2132324.3499 BOND = 20353.9773 ANGLE = 54380.8442 DIHED = 76315.7844 1-4 NB = 25177.6131 1-4 EEL = 341271.5776 VDWAALS = 231468.9878 EELEC = -2881293.1344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 75597.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644498.0383 EKtot = 487016.7097 EPtot = -2131514.7480 BOND = 20327.4803 ANGLE = 54549.6668 DIHED = 76281.8316 1-4 NB = 25147.9607 1-4 EEL = 341209.4071 VDWAALS = 230698.3100 EELEC = -2879729.4044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 75598.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644506.9935 EKtot = 488079.9192 EPtot = -2132586.9127 BOND = 20326.5002 ANGLE = 54224.1061 DIHED = 76377.0832 1-4 NB = 25271.6128 1-4 EEL = 341232.0340 VDWAALS = 230052.7547 EELEC = -2880071.0036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 75599.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644503.8959 EKtot = 487960.6946 EPtot = -2132464.5905 BOND = 20645.4962 ANGLE = 53834.1842 DIHED = 76207.0878 1-4 NB = 25239.5954 1-4 EEL = 341523.4060 VDWAALS = 230922.8124 EELEC = -2880837.1725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 75600.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644500.4876 EKtot = 488298.4778 EPtot = -2132798.9654 BOND = 20207.3204 ANGLE = 54300.3451 DIHED = 76196.8972 1-4 NB = 25279.6850 1-4 EEL = 341155.0566 VDWAALS = 231150.6836 EELEC = -2881088.9534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 75601.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644497.9858 EKtot = 487037.2208 EPtot = -2131535.2066 BOND = 20607.5789 ANGLE = 54244.1017 DIHED = 76313.2835 1-4 NB = 25101.9537 1-4 EEL = 341253.3580 VDWAALS = 231508.5862 EELEC = -2880564.0684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 75602.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644500.6466 EKtot = 487308.0971 EPtot = -2131808.7437 BOND = 20095.1618 ANGLE = 54135.1532 DIHED = 76313.1024 1-4 NB = 25330.9020 1-4 EEL = 341236.5125 VDWAALS = 230332.1072 EELEC = -2879251.6828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 75603.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644504.1387 EKtot = 488261.8398 EPtot = -2132765.9785 BOND = 20218.2540 ANGLE = 54338.9048 DIHED = 76008.5430 1-4 NB = 25322.3464 1-4 EEL = 341434.7630 VDWAALS = 230057.5160 EELEC = -2880146.3056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 75604.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644495.5192 EKtot = 487721.5951 EPtot = -2132217.1143 BOND = 20417.3244 ANGLE = 53949.4972 DIHED = 76295.9705 1-4 NB = 25177.2025 1-4 EEL = 341167.6560 VDWAALS = 229830.7819 EELEC = -2879055.5468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 75605.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644500.4607 EKtot = 487414.9261 EPtot = -2131915.3868 BOND = 20840.9106 ANGLE = 54164.2599 DIHED = 76289.5733 1-4 NB = 25209.6174 1-4 EEL = 340983.2588 VDWAALS = 230256.7509 EELEC = -2879659.7576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 75606.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644497.5971 EKtot = 487031.2844 EPtot = -2131528.8814 BOND = 20289.7516 ANGLE = 54389.9483 DIHED = 76092.0605 1-4 NB = 25344.2333 1-4 EEL = 341246.7641 VDWAALS = 229915.4846 EELEC = -2878807.1239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 75607.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644496.9020 EKtot = 487628.9265 EPtot = -2132125.8285 BOND = 20370.3977 ANGLE = 54514.0363 DIHED = 76258.9584 1-4 NB = 25208.3042 1-4 EEL = 341184.7196 VDWAALS = 230836.1353 EELEC = -2880498.3799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 75608.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644499.4085 EKtot = 487628.6890 EPtot = -2132128.0976 BOND = 20387.2509 ANGLE = 54061.8122 DIHED = 76249.8751 1-4 NB = 25292.1137 1-4 EEL = 341342.9010 VDWAALS = 229841.8770 EELEC = -2879303.9275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 75609.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644493.7561 EKtot = 488003.3833 EPtot = -2132497.1394 BOND = 20530.7499 ANGLE = 54294.6953 DIHED = 76288.5621 1-4 NB = 25229.5522 1-4 EEL = 341245.6653 VDWAALS = 231329.7222 EELEC = -2881416.0865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 75610.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644504.6298 EKtot = 487558.6645 EPtot = -2132063.2944 BOND = 20391.4376 ANGLE = 54399.8943 DIHED = 76291.3975 1-4 NB = 25279.2606 1-4 EEL = 341111.7916 VDWAALS = 230451.7200 EELEC = -2879988.7960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 75611.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644500.6530 EKtot = 488523.9885 EPtot = -2133024.6414 BOND = 20560.8753 ANGLE = 54219.6656 DIHED = 76247.9584 1-4 NB = 25310.0391 1-4 EEL = 341434.1821 VDWAALS = 229654.0453 EELEC = -2880451.4071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 75612.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644501.6500 EKtot = 488266.9052 EPtot = -2132768.5552 BOND = 20197.9283 ANGLE = 54407.5175 DIHED = 76353.3250 1-4 NB = 25290.5709 1-4 EEL = 341512.8644 VDWAALS = 230917.3484 EELEC = -2881448.1097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 75613.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644502.9095 EKtot = 488035.7412 EPtot = -2132538.6507 BOND = 20250.0148 ANGLE = 54101.7824 DIHED = 76264.1001 1-4 NB = 25312.5985 1-4 EEL = 341594.5782 VDWAALS = 230534.4018 EELEC = -2880596.1265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 75614.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644497.2444 EKtot = 487576.8541 EPtot = -2132074.0985 BOND = 20507.5026 ANGLE = 54483.5506 DIHED = 76308.0904 1-4 NB = 25181.7384 1-4 EEL = 341123.6248 VDWAALS = 231081.4841 EELEC = -2880760.0893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 75615.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644501.9255 EKtot = 487656.7371 EPtot = -2132158.6626 BOND = 20329.5028 ANGLE = 54181.9929 DIHED = 76351.2226 1-4 NB = 25367.9730 1-4 EEL = 341423.7862 VDWAALS = 231540.7264 EELEC = -2881353.8665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 75616.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644500.2435 EKtot = 487897.9291 EPtot = -2132398.1727 BOND = 20243.8131 ANGLE = 54216.3595 DIHED = 76247.3915 1-4 NB = 25298.5991 1-4 EEL = 341621.0708 VDWAALS = 230705.1478 EELEC = -2880730.5543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 75617.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644488.4844 EKtot = 487349.6388 EPtot = -2131838.1232 BOND = 20519.2997 ANGLE = 54377.9746 DIHED = 76425.4681 1-4 NB = 25162.4492 1-4 EEL = 341226.6792 VDWAALS = 230683.0580 EELEC = -2880233.0520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 75618.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644495.2714 EKtot = 487788.0211 EPtot = -2132283.2925 BOND = 20323.1500 ANGLE = 54500.3019 DIHED = 76328.7976 1-4 NB = 25172.6576 1-4 EEL = 341032.6357 VDWAALS = 230274.8385 EELEC = -2879915.6738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 75619.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644501.3535 EKtot = 487498.4551 EPtot = -2131999.8085 BOND = 20408.8394 ANGLE = 54211.4700 DIHED = 76176.4118 1-4 NB = 25215.9120 1-4 EEL = 341174.9557 VDWAALS = 230281.4200 EELEC = -2879468.8174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 75620.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644494.8852 EKtot = 487233.5031 EPtot = -2131728.3883 BOND = 20670.6561 ANGLE = 54248.9971 DIHED = 76207.1934 1-4 NB = 25263.3193 1-4 EEL = 341475.4195 VDWAALS = 231423.5577 EELEC = -2881017.5313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 75621.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644497.2199 EKtot = 487785.2585 EPtot = -2132282.4784 BOND = 20588.2412 ANGLE = 54149.1161 DIHED = 76299.0864 1-4 NB = 25309.9093 1-4 EEL = 341562.2624 VDWAALS = 229616.9722 EELEC = -2879808.0659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 75622.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644501.9040 EKtot = 488076.3274 EPtot = -2132578.2314 BOND = 20625.6716 ANGLE = 54160.2645 DIHED = 76273.6797 1-4 NB = 25315.7021 1-4 EEL = 341527.0580 VDWAALS = 230112.7872 EELEC = -2880593.3944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 75623.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644502.5016 EKtot = 488116.6348 EPtot = -2132619.1364 BOND = 20601.8472 ANGLE = 54200.9004 DIHED = 76365.7304 1-4 NB = 25196.3963 1-4 EEL = 341300.5853 VDWAALS = 230434.4431 EELEC = -2880719.0391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 75624.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644499.6387 EKtot = 487607.3661 EPtot = -2132107.0048 BOND = 20472.7654 ANGLE = 54390.2295 DIHED = 76245.3436 1-4 NB = 25341.3001 1-4 EEL = 341435.0857 VDWAALS = 230855.0164 EELEC = -2880846.7455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 75625.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644499.6891 EKtot = 487617.2526 EPtot = -2132116.9417 BOND = 20529.6753 ANGLE = 54268.8271 DIHED = 76215.4537 1-4 NB = 25212.2433 1-4 EEL = 341275.1331 VDWAALS = 231907.0251 EELEC = -2881525.2993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 75626.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644495.6613 EKtot = 487669.4594 EPtot = -2132165.1207 BOND = 20259.0199 ANGLE = 54502.8751 DIHED = 76200.2561 1-4 NB = 25202.4305 1-4 EEL = 341256.9704 VDWAALS = 231448.7503 EELEC = -2881035.4229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 75627.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644497.0145 EKtot = 487474.8981 EPtot = -2131971.9126 BOND = 20247.9020 ANGLE = 54507.5823 DIHED = 76194.8462 1-4 NB = 25349.9320 1-4 EEL = 341148.8472 VDWAALS = 229863.8643 EELEC = -2879284.8865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 75628.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644501.2196 EKtot = 487965.5434 EPtot = -2132466.7630 BOND = 20405.0487 ANGLE = 54055.5256 DIHED = 76285.5955 1-4 NB = 25305.9909 1-4 EEL = 341408.1825 VDWAALS = 229564.7904 EELEC = -2879491.8966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 75629.000 TEMP(K) = 319.58 PRESS = 0.0 Etot = -1644502.4661 EKtot = 488866.1773 EPtot = -2133368.6435 BOND = 20572.0628 ANGLE = 54288.1320 DIHED = 76192.3317 1-4 NB = 25262.3942 1-4 EEL = 340797.7541 VDWAALS = 231224.5789 EELEC = -2881705.8971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 75630.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644502.5559 EKtot = 487935.3874 EPtot = -2132437.9433 BOND = 20409.3721 ANGLE = 53882.5783 DIHED = 76342.8586 1-4 NB = 25304.7698 1-4 EEL = 341554.0504 VDWAALS = 230116.2822 EELEC = -2880047.8547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 75631.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644497.7931 EKtot = 487654.4484 EPtot = -2132152.2415 BOND = 20345.3343 ANGLE = 54400.5114 DIHED = 76236.6856 1-4 NB = 25397.1247 1-4 EEL = 341370.4419 VDWAALS = 230550.1560 EELEC = -2880452.4954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 75632.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644495.0851 EKtot = 487144.0780 EPtot = -2131639.1631 BOND = 20466.9500 ANGLE = 54355.7710 DIHED = 76285.4066 1-4 NB = 25405.4115 1-4 EEL = 341328.4219 VDWAALS = 230374.1207 EELEC = -2879855.2448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 75633.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644501.3779 EKtot = 488323.7161 EPtot = -2132825.0940 BOND = 20434.0731 ANGLE = 54297.9090 DIHED = 76445.5772 1-4 NB = 25322.7550 1-4 EEL = 341304.7765 VDWAALS = 231159.1519 EELEC = -2881789.3367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 75634.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644501.2646 EKtot = 488176.0050 EPtot = -2132677.2696 BOND = 20524.1937 ANGLE = 54115.4153 DIHED = 76311.9861 1-4 NB = 25261.1589 1-4 EEL = 341299.6088 VDWAALS = 230226.7216 EELEC = -2880416.3540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 75635.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644501.3216 EKtot = 487918.7627 EPtot = -2132420.0843 BOND = 20491.8756 ANGLE = 54262.1789 DIHED = 76363.2109 1-4 NB = 25278.1786 1-4 EEL = 341207.9273 VDWAALS = 231676.1766 EELEC = -2881699.6322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 75636.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644497.2148 EKtot = 487905.6471 EPtot = -2132402.8619 BOND = 20487.5598 ANGLE = 54258.0029 DIHED = 76297.2366 1-4 NB = 25425.2525 1-4 EEL = 341205.3783 VDWAALS = 230679.8413 EELEC = -2880756.1334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 75637.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644507.8186 EKtot = 488246.5870 EPtot = -2132754.4055 BOND = 20556.2872 ANGLE = 54211.9847 DIHED = 76294.0294 1-4 NB = 25167.3751 1-4 EEL = 341049.0325 VDWAALS = 230491.6000 EELEC = -2880524.7144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 75638.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644504.5189 EKtot = 488168.4875 EPtot = -2132673.0064 BOND = 20437.7676 ANGLE = 54282.6174 DIHED = 76387.8446 1-4 NB = 25280.1653 1-4 EEL = 341335.2441 VDWAALS = 230415.0823 EELEC = -2880811.7277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 75639.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644500.9688 EKtot = 487948.0234 EPtot = -2132448.9922 BOND = 20709.0917 ANGLE = 54249.7921 DIHED = 76182.7565 1-4 NB = 25155.2759 1-4 EEL = 341074.8163 VDWAALS = 232950.6702 EELEC = -2882771.3949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 75640.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644496.2129 EKtot = 487522.8457 EPtot = -2132019.0586 BOND = 20445.5869 ANGLE = 54566.5087 DIHED = 76215.5155 1-4 NB = 25208.9982 1-4 EEL = 341367.7781 VDWAALS = 229872.6796 EELEC = -2879696.1256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 75641.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644504.6937 EKtot = 487517.8031 EPtot = -2132022.4968 BOND = 20645.3093 ANGLE = 54495.7430 DIHED = 76214.2929 1-4 NB = 25282.6225 1-4 EEL = 341087.7286 VDWAALS = 229704.0388 EELEC = -2879452.2318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 75642.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644507.2646 EKtot = 487189.3589 EPtot = -2131696.6235 BOND = 20329.2400 ANGLE = 54216.0355 DIHED = 76315.3599 1-4 NB = 25312.5335 1-4 EEL = 341109.2374 VDWAALS = 229366.9192 EELEC = -2878345.9490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 75643.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644502.1596 EKtot = 487705.3879 EPtot = -2132207.5475 BOND = 20699.6539 ANGLE = 54188.1853 DIHED = 76298.3756 1-4 NB = 25284.6640 1-4 EEL = 341213.2697 VDWAALS = 230825.7312 EELEC = -2880717.4273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 75644.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644502.6890 EKtot = 487944.3973 EPtot = -2132447.0863 BOND = 20414.1888 ANGLE = 54346.2858 DIHED = 76108.7796 1-4 NB = 25260.2726 1-4 EEL = 341392.2220 VDWAALS = 229530.3137 EELEC = -2879499.1488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 75645.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644499.4369 EKtot = 487513.7734 EPtot = -2132013.2103 BOND = 20781.8235 ANGLE = 54424.0579 DIHED = 76308.6890 1-4 NB = 25279.6049 1-4 EEL = 341368.7230 VDWAALS = 231961.0856 EELEC = -2882137.1941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 75646.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644504.4733 EKtot = 488003.4164 EPtot = -2132507.8897 BOND = 20468.0017 ANGLE = 54431.1021 DIHED = 76215.3231 1-4 NB = 25261.7511 1-4 EEL = 341332.0510 VDWAALS = 231019.9495 EELEC = -2881236.0682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 75647.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644500.1494 EKtot = 487614.2466 EPtot = -2132114.3960 BOND = 20659.0414 ANGLE = 54295.6641 DIHED = 76059.0549 1-4 NB = 25245.3097 1-4 EEL = 341232.2252 VDWAALS = 230968.8870 EELEC = -2880574.5784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 75648.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644502.1969 EKtot = 488092.2648 EPtot = -2132594.4617 BOND = 20359.5156 ANGLE = 54343.1944 DIHED = 76270.1261 1-4 NB = 25334.1899 1-4 EEL = 341402.1527 VDWAALS = 231038.1742 EELEC = -2881341.8145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 75649.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644495.8022 EKtot = 487427.5213 EPtot = -2131923.3236 BOND = 20359.7658 ANGLE = 54386.7170 DIHED = 76169.5790 1-4 NB = 25265.0158 1-4 EEL = 341477.3843 VDWAALS = 231410.0895 EELEC = -2880991.8749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 75650.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644494.7980 EKtot = 487374.6925 EPtot = -2131869.4905 BOND = 20503.5385 ANGLE = 54477.6847 DIHED = 76137.2535 1-4 NB = 25374.9951 1-4 EEL = 341207.9176 VDWAALS = 231344.5182 EELEC = -2880915.3980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 75651.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644500.4175 EKtot = 487721.9624 EPtot = -2132222.3799 BOND = 20564.5616 ANGLE = 54183.6455 DIHED = 76301.6758 1-4 NB = 25186.2802 1-4 EEL = 341238.9955 VDWAALS = 230029.0565 EELEC = -2879726.5950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 75652.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644496.3174 EKtot = 487993.8636 EPtot = -2132490.1810 BOND = 20469.1613 ANGLE = 54403.4559 DIHED = 76205.0447 1-4 NB = 25147.1624 1-4 EEL = 341156.2432 VDWAALS = 231110.4431 EELEC = -2880981.6916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 75653.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644498.5233 EKtot = 487563.2706 EPtot = -2132061.7939 BOND = 20408.6656 ANGLE = 54329.7425 DIHED = 76175.5564 1-4 NB = 25311.9940 1-4 EEL = 341517.6020 VDWAALS = 231070.0721 EELEC = -2880875.4265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 75654.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644501.1756 EKtot = 487664.9274 EPtot = -2132166.1031 BOND = 20429.4693 ANGLE = 54288.5429 DIHED = 76094.9523 1-4 NB = 25342.9837 1-4 EEL = 341512.5379 VDWAALS = 231875.2557 EELEC = -2881709.8448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 75655.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -1644498.4452 EKtot = 486942.7480 EPtot = -2131441.1933 BOND = 20690.2604 ANGLE = 54174.1150 DIHED = 76283.4386 1-4 NB = 25317.6249 1-4 EEL = 341086.8070 VDWAALS = 229353.2164 EELEC = -2878346.6556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 75656.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644501.5935 EKtot = 487971.8036 EPtot = -2132473.3972 BOND = 20486.2737 ANGLE = 54160.4652 DIHED = 76362.7800 1-4 NB = 25338.7521 1-4 EEL = 341584.9708 VDWAALS = 232942.5100 EELEC = -2883349.1489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 75657.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644503.1933 EKtot = 487893.5360 EPtot = -2132396.7294 BOND = 20363.9919 ANGLE = 54275.2295 DIHED = 76240.7312 1-4 NB = 25197.4030 1-4 EEL = 341240.6115 VDWAALS = 229250.8510 EELEC = -2878965.5474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 75658.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644494.4554 EKtot = 488118.1100 EPtot = -2132612.5654 BOND = 20568.5697 ANGLE = 54368.4598 DIHED = 76062.8114 1-4 NB = 25358.6403 1-4 EEL = 341440.4746 VDWAALS = 230461.1085 EELEC = -2880872.6298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 75659.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644490.6247 EKtot = 487589.4673 EPtot = -2132080.0920 BOND = 20481.1940 ANGLE = 54295.0863 DIHED = 76240.1738 1-4 NB = 25272.3429 1-4 EEL = 341383.4239 VDWAALS = 231077.2527 EELEC = -2880829.5657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 75660.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644499.4645 EKtot = 488016.4746 EPtot = -2132515.9391 BOND = 20482.6751 ANGLE = 54578.0484 DIHED = 76228.1411 1-4 NB = 25177.3376 1-4 EEL = 341404.1111 VDWAALS = 232995.9472 EELEC = -2883382.1997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 75661.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644494.4406 EKtot = 487938.9271 EPtot = -2132433.3677 BOND = 20485.5101 ANGLE = 54360.3626 DIHED = 76226.5218 1-4 NB = 25279.0705 1-4 EEL = 341410.3158 VDWAALS = 231223.6428 EELEC = -2881418.7914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 75662.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644500.4035 EKtot = 488097.4609 EPtot = -2132597.8644 BOND = 20500.3192 ANGLE = 54113.7711 DIHED = 76301.8953 1-4 NB = 25226.7331 1-4 EEL = 341223.2032 VDWAALS = 230844.8567 EELEC = -2880808.6429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 75663.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644497.1599 EKtot = 487641.0973 EPtot = -2132138.2572 BOND = 20544.5919 ANGLE = 54619.2958 DIHED = 76344.7722 1-4 NB = 25203.0888 1-4 EEL = 341092.7172 VDWAALS = 230973.7695 EELEC = -2880916.4926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 75664.000 TEMP(K) = 318.06 PRESS = 0.0 Etot = -1644493.0754 EKtot = 486552.2496 EPtot = -2131045.3251 BOND = 20474.7614 ANGLE = 54714.0114 DIHED = 76130.8570 1-4 NB = 25411.3116 1-4 EEL = 341305.4205 VDWAALS = 229872.9107 EELEC = -2878954.5977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 75665.000 TEMP(K) = 319.49 PRESS = 0.0 Etot = -1644502.9977 EKtot = 488728.6309 EPtot = -2133231.6286 BOND = 20520.1520 ANGLE = 54231.7642 DIHED = 76195.9770 1-4 NB = 25299.0019 1-4 EEL = 341180.2002 VDWAALS = 230543.9984 EELEC = -2881202.7224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 75666.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644505.3908 EKtot = 488298.9585 EPtot = -2132804.3494 BOND = 20575.3880 ANGLE = 54486.4394 DIHED = 76231.0615 1-4 NB = 25132.5883 1-4 EEL = 341093.8508 VDWAALS = 230962.0359 EELEC = -2881285.7133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 75667.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644500.4156 EKtot = 488306.0571 EPtot = -2132806.4727 BOND = 20521.1003 ANGLE = 54409.2531 DIHED = 76217.5692 1-4 NB = 25278.4138 1-4 EEL = 341154.4620 VDWAALS = 232102.4910 EELEC = -2882489.7621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 75668.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644493.5750 EKtot = 487510.4157 EPtot = -2132003.9907 BOND = 20437.7002 ANGLE = 54721.5727 DIHED = 76148.1208 1-4 NB = 25291.0868 1-4 EEL = 341324.1196 VDWAALS = 228925.2381 EELEC = -2878851.8289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 75669.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644496.8267 EKtot = 487964.5432 EPtot = -2132461.3699 BOND = 20392.5536 ANGLE = 54427.6385 DIHED = 76125.9793 1-4 NB = 25188.2073 1-4 EEL = 341230.4791 VDWAALS = 230537.4265 EELEC = -2880363.6542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 75670.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644496.5608 EKtot = 487058.2449 EPtot = -2131554.8057 BOND = 20329.5137 ANGLE = 54519.9560 DIHED = 76242.0702 1-4 NB = 25215.3793 1-4 EEL = 341220.2466 VDWAALS = 230080.8274 EELEC = -2879162.7989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 75671.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644498.9637 EKtot = 488061.5807 EPtot = -2132560.5444 BOND = 20386.4193 ANGLE = 54146.3276 DIHED = 76328.5804 1-4 NB = 25181.2880 1-4 EEL = 340916.6292 VDWAALS = 231783.0519 EELEC = -2881302.8408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 75672.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644498.7002 EKtot = 487346.2298 EPtot = -2131844.9300 BOND = 20338.8322 ANGLE = 54174.4658 DIHED = 76244.9544 1-4 NB = 25323.9949 1-4 EEL = 341413.1441 VDWAALS = 230808.8279 EELEC = -2880149.1493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 75673.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644500.9637 EKtot = 487293.7279 EPtot = -2131794.6916 BOND = 20466.4631 ANGLE = 54166.9564 DIHED = 76120.9241 1-4 NB = 25308.0056 1-4 EEL = 341118.0280 VDWAALS = 229894.9604 EELEC = -2878870.0292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 75674.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644498.5507 EKtot = 487674.9482 EPtot = -2132173.4989 BOND = 20367.7127 ANGLE = 54378.1297 DIHED = 76474.1125 1-4 NB = 25220.4547 1-4 EEL = 341161.5488 VDWAALS = 231256.2317 EELEC = -2881031.6888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 75675.000 TEMP(K) = 318.31 PRESS = 0.0 Etot = -1644488.3316 EKtot = 486929.5856 EPtot = -2131417.9172 BOND = 20468.0266 ANGLE = 54384.2464 DIHED = 76348.2866 1-4 NB = 25250.8113 1-4 EEL = 341427.2522 VDWAALS = 230548.2495 EELEC = -2879844.7898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 75676.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644504.2515 EKtot = 488567.3299 EPtot = -2133071.5815 BOND = 20256.0895 ANGLE = 54282.0127 DIHED = 76247.7866 1-4 NB = 25291.0398 1-4 EEL = 341140.0813 VDWAALS = 230645.1286 EELEC = -2880933.7200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 75677.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644493.9441 EKtot = 488113.0400 EPtot = -2132606.9841 BOND = 20377.0299 ANGLE = 54363.5782 DIHED = 76312.7611 1-4 NB = 25244.8096 1-4 EEL = 341278.0549 VDWAALS = 230348.2088 EELEC = -2880531.4266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 75678.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644495.4711 EKtot = 487904.0581 EPtot = -2132399.5292 BOND = 20559.5624 ANGLE = 54391.2269 DIHED = 76315.4993 1-4 NB = 25228.0908 1-4 EEL = 341246.3873 VDWAALS = 231421.5681 EELEC = -2881561.8640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 75679.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644495.9662 EKtot = 487614.6367 EPtot = -2132110.6028 BOND = 20485.1163 ANGLE = 54068.6242 DIHED = 76222.8417 1-4 NB = 25203.9577 1-4 EEL = 341300.1720 VDWAALS = 230730.3482 EELEC = -2880121.6629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 75680.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644489.5668 EKtot = 487310.2788 EPtot = -2131799.8456 BOND = 20407.7334 ANGLE = 54282.8368 DIHED = 76266.5335 1-4 NB = 25272.6579 1-4 EEL = 341173.7129 VDWAALS = 230208.0064 EELEC = -2879411.3265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 75681.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644492.6939 EKtot = 487048.7723 EPtot = -2131541.4662 BOND = 20407.6978 ANGLE = 54227.3438 DIHED = 76312.5388 1-4 NB = 25175.1547 1-4 EEL = 341113.4432 VDWAALS = 230881.0939 EELEC = -2879658.7383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 75682.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644497.6277 EKtot = 488528.8748 EPtot = -2133026.5025 BOND = 20607.2202 ANGLE = 53653.8709 DIHED = 76321.2384 1-4 NB = 25130.8290 1-4 EEL = 341258.3498 VDWAALS = 230751.2464 EELEC = -2880749.2571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 75683.000 TEMP(K) = 318.18 PRESS = 0.0 Etot = -1644497.9807 EKtot = 486726.1210 EPtot = -2131224.1018 BOND = 20668.4968 ANGLE = 54189.8502 DIHED = 76202.2141 1-4 NB = 25257.2329 1-4 EEL = 341078.0599 VDWAALS = 231320.5229 EELEC = -2879940.4786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 75684.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644500.6742 EKtot = 487677.6325 EPtot = -2132178.3067 BOND = 20503.5016 ANGLE = 54033.1666 DIHED = 76288.4551 1-4 NB = 25297.1144 1-4 EEL = 341578.9108 VDWAALS = 229204.3912 EELEC = -2879083.8463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 75685.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644493.7369 EKtot = 488459.2396 EPtot = -2132952.9765 BOND = 20618.2284 ANGLE = 54231.9812 DIHED = 76155.6350 1-4 NB = 25258.9211 1-4 EEL = 341336.0718 VDWAALS = 231808.1101 EELEC = -2882361.9241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 75686.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644498.0492 EKtot = 487848.0128 EPtot = -2132346.0620 BOND = 20560.7457 ANGLE = 54347.2910 DIHED = 76329.6688 1-4 NB = 25285.9555 1-4 EEL = 341268.8098 VDWAALS = 231885.7391 EELEC = -2882024.2719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 75687.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -1644498.6100 EKtot = 486942.7680 EPtot = -2131441.3780 BOND = 20466.7104 ANGLE = 54261.1799 DIHED = 76394.7107 1-4 NB = 25234.7923 1-4 EEL = 341301.6660 VDWAALS = 230281.3694 EELEC = -2879381.8068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 75688.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644493.4722 EKtot = 487265.7104 EPtot = -2131759.1826 BOND = 20544.5588 ANGLE = 54330.4349 DIHED = 76234.7468 1-4 NB = 25206.8020 1-4 EEL = 341169.1601 VDWAALS = 231133.7718 EELEC = -2880378.6569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 75689.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644496.0211 EKtot = 488202.1224 EPtot = -2132698.1436 BOND = 20576.1440 ANGLE = 54400.8082 DIHED = 76159.6995 1-4 NB = 25255.7358 1-4 EEL = 341434.0897 VDWAALS = 231464.1620 EELEC = -2881988.7827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 75690.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644495.8902 EKtot = 487931.0564 EPtot = -2132426.9467 BOND = 20620.3307 ANGLE = 54228.2707 DIHED = 76304.9396 1-4 NB = 25266.6084 1-4 EEL = 341205.6874 VDWAALS = 229864.6441 EELEC = -2879917.4276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 75691.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644504.4141 EKtot = 487921.6209 EPtot = -2132426.0351 BOND = 20143.2677 ANGLE = 54179.0227 DIHED = 76424.7240 1-4 NB = 25315.8390 1-4 EEL = 341565.8096 VDWAALS = 229740.9140 EELEC = -2879795.6120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 75692.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644496.7593 EKtot = 488021.2670 EPtot = -2132518.0263 BOND = 20587.3777 ANGLE = 54273.2599 DIHED = 76179.2194 1-4 NB = 25250.3622 1-4 EEL = 341431.3575 VDWAALS = 231230.4178 EELEC = -2881470.0208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 75693.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644505.9500 EKtot = 488517.3226 EPtot = -2133023.2727 BOND = 20335.2509 ANGLE = 54176.4869 DIHED = 76178.8505 1-4 NB = 25183.8416 1-4 EEL = 341391.4778 VDWAALS = 229860.2179 EELEC = -2880149.3983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 75694.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644494.8379 EKtot = 487492.9546 EPtot = -2131987.7925 BOND = 20468.0708 ANGLE = 54278.8909 DIHED = 76501.9683 1-4 NB = 25269.5447 1-4 EEL = 341213.4867 VDWAALS = 231125.9767 EELEC = -2880845.7305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 75695.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644494.3409 EKtot = 487450.7556 EPtot = -2131945.0965 BOND = 20529.2036 ANGLE = 54659.6884 DIHED = 76166.5999 1-4 NB = 25265.5971 1-4 EEL = 341247.8097 VDWAALS = 230568.8635 EELEC = -2880382.8587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 75696.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644501.8986 EKtot = 488139.9671 EPtot = -2132641.8657 BOND = 20365.6096 ANGLE = 54645.2724 DIHED = 76331.7148 1-4 NB = 25285.5430 1-4 EEL = 341296.3977 VDWAALS = 230716.6673 EELEC = -2881283.0705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 75697.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644500.4213 EKtot = 487387.4751 EPtot = -2131887.8965 BOND = 20505.0182 ANGLE = 54577.8804 DIHED = 76290.3305 1-4 NB = 25185.0015 1-4 EEL = 341394.0989 VDWAALS = 231425.1086 EELEC = -2881265.3345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 75698.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644498.6566 EKtot = 487791.2180 EPtot = -2132289.8746 BOND = 20634.2083 ANGLE = 54419.4586 DIHED = 76160.2735 1-4 NB = 25282.1086 1-4 EEL = 341396.5786 VDWAALS = 232165.1440 EELEC = -2882347.6463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 75699.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644501.2739 EKtot = 487819.6430 EPtot = -2132320.9168 BOND = 20356.8987 ANGLE = 54492.7597 DIHED = 76266.6371 1-4 NB = 25200.9382 1-4 EEL = 341319.6565 VDWAALS = 230558.0223 EELEC = -2880515.8294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 75700.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644500.6028 EKtot = 488163.6414 EPtot = -2132664.2443 BOND = 20666.1839 ANGLE = 54437.3695 DIHED = 76178.7904 1-4 NB = 25229.1830 1-4 EEL = 341335.1725 VDWAALS = 230571.1708 EELEC = -2881082.1144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 75701.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644498.2297 EKtot = 488600.5214 EPtot = -2133098.7512 BOND = 20591.4822 ANGLE = 54107.9623 DIHED = 76316.3795 1-4 NB = 25274.3886 1-4 EEL = 341361.4651 VDWAALS = 232979.5366 EELEC = -2883729.9654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 75702.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644497.3308 EKtot = 488179.8447 EPtot = -2132677.1754 BOND = 20556.4145 ANGLE = 54127.5019 DIHED = 76331.4029 1-4 NB = 25282.2050 1-4 EEL = 341456.8727 VDWAALS = 231302.3387 EELEC = -2881733.9112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 75703.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644497.0247 EKtot = 488201.1184 EPtot = -2132698.1430 BOND = 20781.5405 ANGLE = 54408.3787 DIHED = 76459.1434 1-4 NB = 25154.1083 1-4 EEL = 341175.9353 VDWAALS = 232022.6620 EELEC = -2882699.9111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 75704.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644499.5159 EKtot = 487861.5916 EPtot = -2132361.1075 BOND = 20593.1954 ANGLE = 54362.6827 DIHED = 76258.0497 1-4 NB = 25240.4664 1-4 EEL = 341470.4969 VDWAALS = 231028.5426 EELEC = -2881314.5412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 75705.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644503.3626 EKtot = 488149.3804 EPtot = -2132652.7430 BOND = 20385.8961 ANGLE = 54195.8735 DIHED = 76434.1697 1-4 NB = 25218.7495 1-4 EEL = 341322.6413 VDWAALS = 230151.2906 EELEC = -2880361.3638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 75706.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644492.5639 EKtot = 487877.5965 EPtot = -2132370.1604 BOND = 20534.9102 ANGLE = 54648.8919 DIHED = 76236.2088 1-4 NB = 25201.6043 1-4 EEL = 341177.1413 VDWAALS = 229694.5817 EELEC = -2879863.4985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 75707.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644500.4281 EKtot = 487823.2705 EPtot = -2132323.6986 BOND = 20598.0213 ANGLE = 54102.8110 DIHED = 76172.4473 1-4 NB = 25279.1490 1-4 EEL = 341401.7239 VDWAALS = 231172.0876 EELEC = -2881049.9388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 75708.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644498.8783 EKtot = 487696.8932 EPtot = -2132195.7715 BOND = 20549.7780 ANGLE = 54424.3937 DIHED = 76362.4290 1-4 NB = 25138.5313 1-4 EEL = 341348.4703 VDWAALS = 231216.4047 EELEC = -2881235.7785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 75709.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644494.2192 EKtot = 487990.5147 EPtot = -2132484.7340 BOND = 20415.4638 ANGLE = 54613.0369 DIHED = 76328.3216 1-4 NB = 25299.8023 1-4 EEL = 341500.6679 VDWAALS = 231048.8815 EELEC = -2881690.9079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 75710.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644496.2654 EKtot = 488113.9759 EPtot = -2132610.2413 BOND = 20488.6565 ANGLE = 54333.6951 DIHED = 76184.6598 1-4 NB = 25217.1475 1-4 EEL = 341376.4519 VDWAALS = 229398.3939 EELEC = -2879609.2461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 75711.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644497.4940 EKtot = 487554.7000 EPtot = -2132052.1940 BOND = 20644.7933 ANGLE = 54268.4949 DIHED = 76126.6353 1-4 NB = 25130.1994 1-4 EEL = 341015.6305 VDWAALS = 229668.0762 EELEC = -2878906.0235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 75712.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644497.2414 EKtot = 488100.4588 EPtot = -2132597.7002 BOND = 20565.8886 ANGLE = 54450.9019 DIHED = 76199.5721 1-4 NB = 25156.5325 1-4 EEL = 341196.1643 VDWAALS = 231278.5244 EELEC = -2881445.2841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 75713.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644503.2954 EKtot = 488378.0267 EPtot = -2132881.3220 BOND = 20549.9818 ANGLE = 54119.1957 DIHED = 76151.6336 1-4 NB = 25222.3808 1-4 EEL = 341344.8427 VDWAALS = 231520.4543 EELEC = -2881789.8110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 75714.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644501.6571 EKtot = 487678.9364 EPtot = -2132180.5936 BOND = 20461.2837 ANGLE = 54170.0260 DIHED = 76088.1223 1-4 NB = 25239.3227 1-4 EEL = 341174.3177 VDWAALS = 230337.2032 EELEC = -2879650.8691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 75715.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644493.5329 EKtot = 487006.3803 EPtot = -2131499.9132 BOND = 20332.8678 ANGLE = 54608.0469 DIHED = 76157.7533 1-4 NB = 25222.7035 1-4 EEL = 341358.1445 VDWAALS = 231607.6336 EELEC = -2880787.0628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 75716.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644492.8361 EKtot = 487938.7214 EPtot = -2132431.5575 BOND = 20355.9184 ANGLE = 54415.5469 DIHED = 76239.4865 1-4 NB = 25111.7783 1-4 EEL = 340881.8639 VDWAALS = 231141.2133 EELEC = -2880577.3649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 75717.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644494.5458 EKtot = 487966.6607 EPtot = -2132461.2066 BOND = 20409.3438 ANGLE = 54390.0081 DIHED = 76166.7017 1-4 NB = 25338.2779 1-4 EEL = 341143.3288 VDWAALS = 231926.6673 EELEC = -2881835.5341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 75718.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644493.9751 EKtot = 488048.0499 EPtot = -2132542.0251 BOND = 20482.3910 ANGLE = 54159.9750 DIHED = 76190.0127 1-4 NB = 25370.2061 1-4 EEL = 341421.8239 VDWAALS = 230058.9894 EELEC = -2880225.4232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 75719.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644498.0224 EKtot = 487917.9586 EPtot = -2132415.9811 BOND = 20516.8638 ANGLE = 54341.4673 DIHED = 76240.7595 1-4 NB = 25301.1958 1-4 EEL = 341288.0748 VDWAALS = 229926.0513 EELEC = -2880030.3936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 75720.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644491.4613 EKtot = 487724.4877 EPtot = -2132215.9490 BOND = 20510.5244 ANGLE = 54413.1496 DIHED = 76351.0222 1-4 NB = 25196.5977 1-4 EEL = 341304.2094 VDWAALS = 231741.4702 EELEC = -2881732.9225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 75721.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644492.4305 EKtot = 487707.9101 EPtot = -2132200.3407 BOND = 20497.2100 ANGLE = 54331.9712 DIHED = 76297.3765 1-4 NB = 25201.9852 1-4 EEL = 341277.8996 VDWAALS = 230687.3525 EELEC = -2880494.1356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 75722.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644495.4711 EKtot = 487325.9152 EPtot = -2131821.3864 BOND = 20508.4043 ANGLE = 54013.6425 DIHED = 76311.6222 1-4 NB = 25244.2443 1-4 EEL = 341461.8073 VDWAALS = 230714.8436 EELEC = -2880075.9506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 75723.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644498.8038 EKtot = 488124.3680 EPtot = -2132623.1719 BOND = 20375.3012 ANGLE = 54336.5298 DIHED = 76215.0334 1-4 NB = 25305.0492 1-4 EEL = 341247.7760 VDWAALS = 232058.4444 EELEC = -2882161.3058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 75724.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644495.7894 EKtot = 487798.4655 EPtot = -2132294.2549 BOND = 20549.2602 ANGLE = 54819.6006 DIHED = 76095.3507 1-4 NB = 25294.5416 1-4 EEL = 341213.4198 VDWAALS = 230555.1019 EELEC = -2880821.5297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 75725.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644496.5239 EKtot = 488115.3151 EPtot = -2132611.8390 BOND = 20388.8506 ANGLE = 54136.2482 DIHED = 76034.5280 1-4 NB = 25277.2711 1-4 EEL = 341502.2274 VDWAALS = 230915.6608 EELEC = -2880866.6252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 75726.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644497.1359 EKtot = 487283.9678 EPtot = -2131781.1036 BOND = 20471.1281 ANGLE = 54339.7947 DIHED = 76315.5387 1-4 NB = 25259.4877 1-4 EEL = 341076.6659 VDWAALS = 229664.8062 EELEC = -2878908.5250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 75727.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644496.6364 EKtot = 487964.6591 EPtot = -2132461.2956 BOND = 20541.5356 ANGLE = 54009.4066 DIHED = 76271.8407 1-4 NB = 25259.5525 1-4 EEL = 341202.2294 VDWAALS = 230138.3284 EELEC = -2879884.1888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 75728.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644500.5384 EKtot = 488020.4078 EPtot = -2132520.9462 BOND = 20514.4548 ANGLE = 54323.5639 DIHED = 76212.5014 1-4 NB = 25350.6787 1-4 EEL = 341219.4211 VDWAALS = 230791.7959 EELEC = -2880933.3619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 75729.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644499.5613 EKtot = 488078.8281 EPtot = -2132578.3894 BOND = 20431.0710 ANGLE = 54353.2359 DIHED = 76458.0910 1-4 NB = 25214.9966 1-4 EEL = 341203.7326 VDWAALS = 230660.3660 EELEC = -2880899.8825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 75730.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644492.7730 EKtot = 488327.0309 EPtot = -2132819.8040 BOND = 20311.4903 ANGLE = 54415.8783 DIHED = 76204.9861 1-4 NB = 25176.3960 1-4 EEL = 341262.1747 VDWAALS = 231116.7729 EELEC = -2881307.5022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 75731.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644489.9749 EKtot = 487370.6551 EPtot = -2131860.6300 BOND = 20391.7031 ANGLE = 54488.0810 DIHED = 76131.0343 1-4 NB = 25174.5812 1-4 EEL = 340933.0603 VDWAALS = 230386.9940 EELEC = -2879366.0839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 75732.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644496.6964 EKtot = 488374.1029 EPtot = -2132870.7993 BOND = 20303.8567 ANGLE = 54288.5626 DIHED = 76204.6080 1-4 NB = 25166.6028 1-4 EEL = 341217.4315 VDWAALS = 230625.9207 EELEC = -2880677.7816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 75733.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644494.6634 EKtot = 488139.3324 EPtot = -2132633.9958 BOND = 20325.3902 ANGLE = 54357.3585 DIHED = 76204.0984 1-4 NB = 25423.1383 1-4 EEL = 341099.2034 VDWAALS = 230004.8000 EELEC = -2880047.9846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 75734.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644492.2488 EKtot = 487959.5417 EPtot = -2132451.7905 BOND = 20387.1648 ANGLE = 54259.9641 DIHED = 76041.7519 1-4 NB = 25332.1851 1-4 EEL = 341165.7429 VDWAALS = 232259.4442 EELEC = -2881898.0434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 75735.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644493.3754 EKtot = 487675.2331 EPtot = -2132168.6086 BOND = 20353.0982 ANGLE = 54163.9539 DIHED = 76084.0888 1-4 NB = 25396.0919 1-4 EEL = 341521.0543 VDWAALS = 230609.0647 EELEC = -2880295.9603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 75736.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644495.0647 EKtot = 487065.6255 EPtot = -2131560.6902 BOND = 20519.8786 ANGLE = 54515.3261 DIHED = 76042.9032 1-4 NB = 25223.1407 1-4 EEL = 341533.3081 VDWAALS = 231362.8620 EELEC = -2880758.1089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 75737.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644498.0372 EKtot = 487968.2347 EPtot = -2132466.2719 BOND = 20350.9530 ANGLE = 54269.1295 DIHED = 76238.8948 1-4 NB = 25283.7268 1-4 EEL = 341394.4937 VDWAALS = 231842.0204 EELEC = -2881845.4902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 75738.000 TEMP(K) = 319.65 PRESS = 0.0 Etot = -1644500.9975 EKtot = 488972.8004 EPtot = -2133473.7979 BOND = 20429.2178 ANGLE = 54321.6435 DIHED = 76190.5960 1-4 NB = 25246.8107 1-4 EEL = 341291.7037 VDWAALS = 230737.8424 EELEC = -2881691.6120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 75739.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644497.2562 EKtot = 487593.3686 EPtot = -2132090.6248 BOND = 20544.7568 ANGLE = 54316.3007 DIHED = 76217.5112 1-4 NB = 25325.2544 1-4 EEL = 341342.9503 VDWAALS = 230559.5673 EELEC = -2880396.9655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 75740.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644495.1980 EKtot = 487379.5523 EPtot = -2131874.7503 BOND = 20611.6792 ANGLE = 54113.2798 DIHED = 76173.7172 1-4 NB = 25233.7106 1-4 EEL = 341385.6918 VDWAALS = 231007.5834 EELEC = -2880400.4122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 75741.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644495.5295 EKtot = 487460.1591 EPtot = -2131955.6886 BOND = 20600.3799 ANGLE = 54033.9884 DIHED = 76302.4054 1-4 NB = 25188.9490 1-4 EEL = 341269.6310 VDWAALS = 231084.0505 EELEC = -2880435.0929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 75742.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644498.5090 EKtot = 488080.9246 EPtot = -2132579.4336 BOND = 20554.9137 ANGLE = 54370.6245 DIHED = 76127.2711 1-4 NB = 25268.5590 1-4 EEL = 341245.2503 VDWAALS = 230461.5616 EELEC = -2880607.6139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 75743.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644496.7480 EKtot = 487765.9319 EPtot = -2132262.6798 BOND = 20398.2273 ANGLE = 54519.3546 DIHED = 76174.6431 1-4 NB = 25174.1324 1-4 EEL = 341309.3125 VDWAALS = 230283.1081 EELEC = -2880121.4578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 75744.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644501.0097 EKtot = 487467.4922 EPtot = -2131968.5019 BOND = 20584.2231 ANGLE = 54417.1557 DIHED = 76139.8353 1-4 NB = 25225.1036 1-4 EEL = 341106.5911 VDWAALS = 230482.2148 EELEC = -2879923.6255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 75745.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644497.2479 EKtot = 487769.6029 EPtot = -2132266.8507 BOND = 20628.8220 ANGLE = 54334.4053 DIHED = 76176.3054 1-4 NB = 25232.6099 1-4 EEL = 341097.5156 VDWAALS = 231670.1613 EELEC = -2881406.6703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 75746.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644506.2592 EKtot = 488437.8846 EPtot = -2132944.1438 BOND = 20532.7668 ANGLE = 54399.3237 DIHED = 76194.9067 1-4 NB = 25182.0356 1-4 EEL = 341224.9188 VDWAALS = 231289.3328 EELEC = -2881767.4282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 75747.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644500.3251 EKtot = 488116.9272 EPtot = -2132617.2523 BOND = 20405.3336 ANGLE = 54127.3492 DIHED = 76091.0062 1-4 NB = 25242.4276 1-4 EEL = 341380.5900 VDWAALS = 230970.3122 EELEC = -2880834.2711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 75748.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644492.6118 EKtot = 487193.2820 EPtot = -2131685.8937 BOND = 20507.4481 ANGLE = 54477.8799 DIHED = 76105.1996 1-4 NB = 25258.2681 1-4 EEL = 341431.8125 VDWAALS = 231038.1794 EELEC = -2880504.6813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 75749.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644500.6720 EKtot = 488223.4095 EPtot = -2132724.0815 BOND = 20509.2105 ANGLE = 54159.9282 DIHED = 76115.8167 1-4 NB = 25105.0152 1-4 EEL = 341114.3397 VDWAALS = 230657.8419 EELEC = -2880386.2338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 75750.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644496.9322 EKtot = 488045.1421 EPtot = -2132542.0743 BOND = 20555.7425 ANGLE = 54395.6749 DIHED = 76020.7062 1-4 NB = 25211.0938 1-4 EEL = 341276.6741 VDWAALS = 232530.2807 EELEC = -2882532.2465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 75751.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644491.7405 EKtot = 487522.4039 EPtot = -2132014.1445 BOND = 20643.4720 ANGLE = 54283.1022 DIHED = 76278.0179 1-4 NB = 25224.0114 1-4 EEL = 341236.6596 VDWAALS = 231755.3695 EELEC = -2881434.7770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 75752.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644498.5895 EKtot = 487792.2595 EPtot = -2132290.8491 BOND = 20705.4057 ANGLE = 54318.7872 DIHED = 76164.9887 1-4 NB = 25206.0969 1-4 EEL = 341207.3507 VDWAALS = 230820.0565 EELEC = -2880713.5348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 75753.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644494.1130 EKtot = 487566.6503 EPtot = -2132060.7633 BOND = 20469.9764 ANGLE = 54058.4692 DIHED = 76120.6858 1-4 NB = 25315.6998 1-4 EEL = 341325.4013 VDWAALS = 231925.9207 EELEC = -2881276.9165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 75754.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644495.5838 EKtot = 487904.5825 EPtot = -2132400.1663 BOND = 20406.3235 ANGLE = 54126.1571 DIHED = 76362.0391 1-4 NB = 25210.7609 1-4 EEL = 341117.5140 VDWAALS = 232305.6395 EELEC = -2881928.6003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 75755.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644504.3845 EKtot = 487994.6434 EPtot = -2132499.0279 BOND = 20387.6393 ANGLE = 54076.0211 DIHED = 76270.9086 1-4 NB = 25334.8583 1-4 EEL = 341254.1864 VDWAALS = 230406.5102 EELEC = -2880229.1519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 75756.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644501.2603 EKtot = 487659.0146 EPtot = -2132160.2749 BOND = 20377.0568 ANGLE = 54226.8582 DIHED = 76240.2252 1-4 NB = 25233.9021 1-4 EEL = 341182.0706 VDWAALS = 231633.6356 EELEC = -2881054.0234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 75757.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644489.7772 EKtot = 487200.2910 EPtot = -2131690.0682 BOND = 20424.0794 ANGLE = 54272.5301 DIHED = 76202.0284 1-4 NB = 25272.4197 1-4 EEL = 341280.9785 VDWAALS = 230599.4006 EELEC = -2879741.5048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 75758.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644492.2994 EKtot = 487017.2411 EPtot = -2131509.5405 BOND = 20395.8478 ANGLE = 54454.9911 DIHED = 76123.0838 1-4 NB = 25293.0026 1-4 EEL = 341365.2153 VDWAALS = 229617.6334 EELEC = -2878759.3146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 75759.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644496.4445 EKtot = 488022.6492 EPtot = -2132519.0937 BOND = 20488.6061 ANGLE = 53991.8697 DIHED = 75987.0882 1-4 NB = 25252.3600 1-4 EEL = 341272.3225 VDWAALS = 231245.9815 EELEC = -2880757.3218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 75760.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644494.8845 EKtot = 487806.7316 EPtot = -2132301.6161 BOND = 20376.0978 ANGLE = 54285.7004 DIHED = 76147.7679 1-4 NB = 25264.7902 1-4 EEL = 341539.6176 VDWAALS = 230685.9818 EELEC = -2880601.5718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 75761.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644495.5654 EKtot = 487822.7495 EPtot = -2132318.3149 BOND = 20306.6283 ANGLE = 53771.8234 DIHED = 76196.8812 1-4 NB = 25198.7696 1-4 EEL = 341345.0712 VDWAALS = 230852.5109 EELEC = -2879989.9994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 75762.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644495.7249 EKtot = 487591.4920 EPtot = -2132087.2169 BOND = 20488.3873 ANGLE = 54232.8775 DIHED = 76176.3509 1-4 NB = 25237.4380 1-4 EEL = 341388.1991 VDWAALS = 231068.9240 EELEC = -2880679.3937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 75763.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644493.6371 EKtot = 487370.1297 EPtot = -2131863.7669 BOND = 20541.8646 ANGLE = 54220.1815 DIHED = 76082.7948 1-4 NB = 25298.6189 1-4 EEL = 341211.5590 VDWAALS = 229909.7681 EELEC = -2879128.5538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 75764.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644495.9431 EKtot = 487502.2204 EPtot = -2131998.1635 BOND = 20339.7019 ANGLE = 54179.7629 DIHED = 76244.6128 1-4 NB = 25310.8612 1-4 EEL = 341395.6241 VDWAALS = 231765.1499 EELEC = -2881233.8762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 75765.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644501.9521 EKtot = 488003.1658 EPtot = -2132505.1179 BOND = 20316.6611 ANGLE = 54141.5830 DIHED = 76092.5706 1-4 NB = 25398.8885 1-4 EEL = 341479.7316 VDWAALS = 229536.5955 EELEC = -2879471.1483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 75766.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644492.8758 EKtot = 487523.6855 EPtot = -2132016.5613 BOND = 20553.0901 ANGLE = 54342.5905 DIHED = 76251.8507 1-4 NB = 25256.6449 1-4 EEL = 341195.2987 VDWAALS = 230479.7809 EELEC = -2880095.8171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 75767.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644495.9673 EKtot = 487764.1388 EPtot = -2132260.1060 BOND = 20404.5582 ANGLE = 54064.6016 DIHED = 76255.3509 1-4 NB = 25293.0901 1-4 EEL = 341205.6703 VDWAALS = 231406.2737 EELEC = -2880889.6508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 75768.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644498.7825 EKtot = 487906.7609 EPtot = -2132405.5434 BOND = 20372.9502 ANGLE = 53959.5680 DIHED = 75940.7823 1-4 NB = 25268.5054 1-4 EEL = 341544.0878 VDWAALS = 231031.0881 EELEC = -2880522.5251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 75769.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644492.0469 EKtot = 488036.5307 EPtot = -2132528.5776 BOND = 20513.7805 ANGLE = 53812.5251 DIHED = 76337.7725 1-4 NB = 25333.0423 1-4 EEL = 341326.2138 VDWAALS = 230008.6507 EELEC = -2879860.5625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 75770.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644494.4221 EKtot = 487771.2749 EPtot = -2132265.6970 BOND = 20281.9607 ANGLE = 54159.0687 DIHED = 76146.6903 1-4 NB = 25315.8358 1-4 EEL = 341189.1390 VDWAALS = 228926.1051 EELEC = -2878284.4966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 75771.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644503.8126 EKtot = 487688.0920 EPtot = -2132191.9046 BOND = 20442.8807 ANGLE = 54048.6007 DIHED = 76105.4331 1-4 NB = 25212.6679 1-4 EEL = 341268.0252 VDWAALS = 229209.8654 EELEC = -2878479.3776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 75772.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644496.7396 EKtot = 488105.1512 EPtot = -2132601.8908 BOND = 20390.6934 ANGLE = 54104.2375 DIHED = 76080.5567 1-4 NB = 25291.6729 1-4 EEL = 341261.0679 VDWAALS = 230786.4957 EELEC = -2880516.6149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 75773.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644496.8064 EKtot = 488618.0945 EPtot = -2133114.9009 BOND = 20523.5307 ANGLE = 54166.8608 DIHED = 76112.8469 1-4 NB = 25242.5289 1-4 EEL = 341268.9365 VDWAALS = 231294.9705 EELEC = -2881724.5752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 75774.000 TEMP(K) = 319.54 PRESS = 0.0 Etot = -1644493.5687 EKtot = 488811.2921 EPtot = -2133304.8608 BOND = 20525.2174 ANGLE = 54178.6849 DIHED = 76227.6547 1-4 NB = 25153.6390 1-4 EEL = 340972.3522 VDWAALS = 230440.9265 EELEC = -2880803.3355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 75775.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644495.5031 EKtot = 487198.8676 EPtot = -2131694.3706 BOND = 20670.7291 ANGLE = 54228.2445 DIHED = 76084.6906 1-4 NB = 25259.5222 1-4 EEL = 341236.5288 VDWAALS = 230023.8424 EELEC = -2879197.9282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 75776.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644491.0481 EKtot = 488167.3447 EPtot = -2132658.3929 BOND = 20598.1639 ANGLE = 54410.9812 DIHED = 76331.3096 1-4 NB = 25243.0751 1-4 EEL = 341200.6834 VDWAALS = 231507.5803 EELEC = -2881950.1863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 75777.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644495.8777 EKtot = 487952.5909 EPtot = -2132448.4687 BOND = 20491.4101 ANGLE = 54062.6727 DIHED = 76092.0972 1-4 NB = 25254.2592 1-4 EEL = 341322.5190 VDWAALS = 231769.8310 EELEC = -2881441.2579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 75778.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644491.6023 EKtot = 487828.6279 EPtot = -2132320.2302 BOND = 20601.5015 ANGLE = 54512.8784 DIHED = 76048.5163 1-4 NB = 25169.8720 1-4 EEL = 341451.6323 VDWAALS = 231662.2356 EELEC = -2881766.8663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 75779.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644493.6234 EKtot = 488159.7712 EPtot = -2132653.3946 BOND = 20345.5510 ANGLE = 54483.9824 DIHED = 76297.3629 1-4 NB = 25279.1156 1-4 EEL = 341249.6560 VDWAALS = 229504.0393 EELEC = -2879813.1017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 75780.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644496.7644 EKtot = 487383.4193 EPtot = -2131880.1837 BOND = 20818.4733 ANGLE = 54131.7962 DIHED = 76124.2107 1-4 NB = 25203.1538 1-4 EEL = 341260.3621 VDWAALS = 229956.1957 EELEC = -2879374.3755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 75781.000 TEMP(K) = 319.45 PRESS = 0.0 Etot = -1644504.4774 EKtot = 488665.1237 EPtot = -2133169.6011 BOND = 20371.7256 ANGLE = 54118.9401 DIHED = 76166.1540 1-4 NB = 25260.8936 1-4 EEL = 341096.8103 VDWAALS = 231327.8434 EELEC = -2881511.9682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 75782.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644497.3274 EKtot = 488263.1572 EPtot = -2132760.4846 BOND = 20320.9313 ANGLE = 54258.3358 DIHED = 76310.0056 1-4 NB = 25247.8542 1-4 EEL = 341366.8333 VDWAALS = 230932.8480 EELEC = -2881197.2929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 75783.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644490.9208 EKtot = 487933.0780 EPtot = -2132423.9988 BOND = 20322.2092 ANGLE = 54238.2242 DIHED = 76262.1100 1-4 NB = 25274.8950 1-4 EEL = 341305.3309 VDWAALS = 229665.0727 EELEC = -2879491.8409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 75784.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644487.6233 EKtot = 487737.8469 EPtot = -2132225.4702 BOND = 20366.3031 ANGLE = 54574.1632 DIHED = 76267.4207 1-4 NB = 25258.0669 1-4 EEL = 341557.6812 VDWAALS = 230276.1930 EELEC = -2880525.2984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 75785.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644497.7317 EKtot = 488467.2442 EPtot = -2132964.9759 BOND = 20388.7758 ANGLE = 54257.4558 DIHED = 76125.3890 1-4 NB = 25162.6177 1-4 EEL = 341214.5707 VDWAALS = 230716.1673 EELEC = -2880829.9523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 75786.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644497.3258 EKtot = 488180.5703 EPtot = -2132677.8961 BOND = 20232.0597 ANGLE = 54227.1984 DIHED = 76184.2912 1-4 NB = 25293.4192 1-4 EEL = 341316.1867 VDWAALS = 231426.0723 EELEC = -2881357.1238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 75787.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644495.9421 EKtot = 488078.7258 EPtot = -2132574.6678 BOND = 20360.2025 ANGLE = 54181.4823 DIHED = 76285.2568 1-4 NB = 25414.4739 1-4 EEL = 341367.2250 VDWAALS = 230026.0631 EELEC = -2880209.3714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 75788.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644493.1669 EKtot = 488531.5768 EPtot = -2133024.7437 BOND = 20441.7748 ANGLE = 54059.0870 DIHED = 76113.7360 1-4 NB = 25315.9998 1-4 EEL = 341443.4592 VDWAALS = 231687.4144 EELEC = -2882086.2149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 75789.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644493.5982 EKtot = 488100.5330 EPtot = -2132594.1312 BOND = 20579.7235 ANGLE = 54112.0816 DIHED = 76392.5372 1-4 NB = 25208.4772 1-4 EEL = 341024.8678 VDWAALS = 231785.4467 EELEC = -2881697.2652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 75790.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644497.9469 EKtot = 487028.2362 EPtot = -2131526.1831 BOND = 20342.8774 ANGLE = 54418.7303 DIHED = 76185.4443 1-4 NB = 25313.3239 1-4 EEL = 341356.4574 VDWAALS = 231319.6462 EELEC = -2880462.6624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 75791.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644496.1132 EKtot = 487321.1763 EPtot = -2131817.2895 BOND = 20356.1792 ANGLE = 54229.2541 DIHED = 76242.0402 1-4 NB = 25382.0231 1-4 EEL = 341392.9880 VDWAALS = 230254.9132 EELEC = -2879674.6873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 75792.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644500.2636 EKtot = 487834.0578 EPtot = -2132334.3214 BOND = 20472.0466 ANGLE = 54261.4081 DIHED = 76109.2938 1-4 NB = 25229.3021 1-4 EEL = 341210.2870 VDWAALS = 229968.2064 EELEC = -2879584.8654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 75793.000 TEMP(K) = 319.47 PRESS = 0.0 Etot = -1644497.5411 EKtot = 488705.0957 EPtot = -2133202.6368 BOND = 20391.4719 ANGLE = 54398.8723 DIHED = 76100.1829 1-4 NB = 25218.8427 1-4 EEL = 341357.5130 VDWAALS = 231392.9939 EELEC = -2882062.5135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 75794.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644492.6575 EKtot = 487081.9102 EPtot = -2131574.5677 BOND = 20555.1408 ANGLE = 54317.4719 DIHED = 76125.3766 1-4 NB = 25183.8111 1-4 EEL = 341234.6423 VDWAALS = 230628.4411 EELEC = -2879619.4515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 75795.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644496.1687 EKtot = 487741.5953 EPtot = -2132237.7640 BOND = 20279.1251 ANGLE = 54189.6187 DIHED = 76200.6755 1-4 NB = 25290.6963 1-4 EEL = 341307.6794 VDWAALS = 230682.4715 EELEC = -2880188.0306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 75796.000 TEMP(K) = 318.27 PRESS = 0.0 Etot = -1644484.7415 EKtot = 486872.0436 EPtot = -2131356.7851 BOND = 20293.5365 ANGLE = 54311.8742 DIHED = 76211.8930 1-4 NB = 25240.0363 1-4 EEL = 341308.6941 VDWAALS = 230346.8129 EELEC = -2879069.6322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 75797.000 TEMP(K) = 319.53 PRESS = 0.0 Etot = -1644495.3781 EKtot = 488801.2688 EPtot = -2133296.6469 BOND = 20385.4792 ANGLE = 54204.6631 DIHED = 76138.8430 1-4 NB = 25337.9087 1-4 EEL = 341137.6220 VDWAALS = 230824.3163 EELEC = -2881325.4791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 75798.000 TEMP(K) = 319.54 PRESS = 0.0 Etot = -1644490.9151 EKtot = 488816.2757 EPtot = -2133307.1908 BOND = 20375.4653 ANGLE = 54138.8956 DIHED = 76172.0869 1-4 NB = 25259.9924 1-4 EEL = 341355.6856 VDWAALS = 231127.0585 EELEC = -2881736.3751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 75799.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644500.3282 EKtot = 488444.3934 EPtot = -2132944.7216 BOND = 20443.8996 ANGLE = 54037.5695 DIHED = 76248.7626 1-4 NB = 25171.2347 1-4 EEL = 341237.4041 VDWAALS = 230722.8853 EELEC = -2880806.4775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 75800.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644496.2459 EKtot = 487776.6040 EPtot = -2132272.8499 BOND = 20415.9891 ANGLE = 54239.1114 DIHED = 76277.5433 1-4 NB = 25310.9819 1-4 EEL = 341322.6038 VDWAALS = 230783.4475 EELEC = -2880622.5268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 75801.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644497.6344 EKtot = 488223.4798 EPtot = -2132721.1142 BOND = 20265.3611 ANGLE = 54296.0955 DIHED = 76056.0454 1-4 NB = 25272.8772 1-4 EEL = 341436.3884 VDWAALS = 231020.2462 EELEC = -2881068.1279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 75802.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644495.7973 EKtot = 487327.1724 EPtot = -2131822.9697 BOND = 20542.9808 ANGLE = 54365.3355 DIHED = 76228.8266 1-4 NB = 25208.1998 1-4 EEL = 341163.1492 VDWAALS = 230175.4026 EELEC = -2879506.8642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 75803.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644490.8872 EKtot = 487830.0192 EPtot = -2132320.9064 BOND = 20627.6301 ANGLE = 54357.7264 DIHED = 76256.5357 1-4 NB = 25285.2727 1-4 EEL = 341493.8363 VDWAALS = 230033.4516 EELEC = -2880375.3592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 75804.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644493.8178 EKtot = 488541.6416 EPtot = -2133035.4595 BOND = 20550.3997 ANGLE = 54516.6356 DIHED = 76232.4306 1-4 NB = 25205.7398 1-4 EEL = 341308.7435 VDWAALS = 231187.3560 EELEC = -2882036.7647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 75805.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644496.4326 EKtot = 487473.2802 EPtot = -2131969.7128 BOND = 20387.6997 ANGLE = 54285.9038 DIHED = 76257.0056 1-4 NB = 25318.3315 1-4 EEL = 341399.3063 VDWAALS = 230305.5951 EELEC = -2879923.5548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 75806.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644488.5246 EKtot = 487367.3424 EPtot = -2131855.8670 BOND = 20744.9202 ANGLE = 54308.1679 DIHED = 76054.8213 1-4 NB = 25266.8567 1-4 EEL = 341390.3149 VDWAALS = 231462.9412 EELEC = -2881083.8894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 75807.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644486.3669 EKtot = 487369.9993 EPtot = -2131856.3662 BOND = 20741.8175 ANGLE = 54166.9030 DIHED = 76189.2476 1-4 NB = 25182.1215 1-4 EEL = 341406.5453 VDWAALS = 229429.3762 EELEC = -2878972.3773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 75808.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644495.5153 EKtot = 487191.6507 EPtot = -2131687.1660 BOND = 20592.4964 ANGLE = 54396.5266 DIHED = 76222.9711 1-4 NB = 25263.3596 1-4 EEL = 341166.5555 VDWAALS = 229293.1841 EELEC = -2878622.2593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 75809.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644496.2004 EKtot = 487764.2432 EPtot = -2132260.4436 BOND = 20371.8292 ANGLE = 54719.3892 DIHED = 76115.1525 1-4 NB = 25031.6293 1-4 EEL = 341160.4575 VDWAALS = 230825.2678 EELEC = -2880484.1690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 75810.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644495.5378 EKtot = 487294.3049 EPtot = -2131789.8427 BOND = 20602.4015 ANGLE = 54181.1979 DIHED = 76366.0688 1-4 NB = 25246.3156 1-4 EEL = 341344.2365 VDWAALS = 229916.7041 EELEC = -2879446.7671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 75811.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644491.0117 EKtot = 487480.1927 EPtot = -2131971.2043 BOND = 20291.1876 ANGLE = 54423.5658 DIHED = 76158.2495 1-4 NB = 25361.9731 1-4 EEL = 341538.1515 VDWAALS = 230372.9193 EELEC = -2880117.2512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 75812.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644494.5893 EKtot = 487858.7410 EPtot = -2132353.3303 BOND = 20625.9055 ANGLE = 54501.6263 DIHED = 76099.3545 1-4 NB = 25303.5953 1-4 EEL = 341341.9405 VDWAALS = 230551.8158 EELEC = -2880777.5682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 75813.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644493.6370 EKtot = 487839.9776 EPtot = -2132333.6146 BOND = 20510.6420 ANGLE = 54087.5601 DIHED = 76133.1803 1-4 NB = 25278.8120 1-4 EEL = 341312.8270 VDWAALS = 230609.7936 EELEC = -2880266.4295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 75814.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644497.9362 EKtot = 488410.7043 EPtot = -2132908.6405 BOND = 20270.2439 ANGLE = 54394.7287 DIHED = 76179.4338 1-4 NB = 25313.0530 1-4 EEL = 341506.9821 VDWAALS = 231772.1759 EELEC = -2882345.2580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 75815.000 TEMP(K) = 318.29 PRESS = 0.0 Etot = -1644493.1458 EKtot = 486891.7225 EPtot = -2131384.8683 BOND = 20505.4645 ANGLE = 54280.5880 DIHED = 76177.3244 1-4 NB = 25306.7491 1-4 EEL = 341267.3945 VDWAALS = 231191.2805 EELEC = -2880113.6694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 75816.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644490.1513 EKtot = 487305.6807 EPtot = -2131795.8319 BOND = 20494.2888 ANGLE = 54412.6927 DIHED = 76206.8159 1-4 NB = 25258.3556 1-4 EEL = 341160.4497 VDWAALS = 232609.8723 EELEC = -2881938.3069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 75817.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644495.5710 EKtot = 488538.9521 EPtot = -2133034.5231 BOND = 20521.1067 ANGLE = 54227.2505 DIHED = 76047.8719 1-4 NB = 25139.9343 1-4 EEL = 341129.1408 VDWAALS = 230403.8536 EELEC = -2880503.6811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 75818.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644493.6311 EKtot = 488320.0259 EPtot = -2132813.6570 BOND = 20558.2555 ANGLE = 54478.7631 DIHED = 76165.7397 1-4 NB = 25238.8473 1-4 EEL = 341087.8530 VDWAALS = 230380.2535 EELEC = -2880723.3692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 75819.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644497.0221 EKtot = 487955.0830 EPtot = -2132452.1051 BOND = 20529.7841 ANGLE = 54297.5900 DIHED = 76065.0768 1-4 NB = 25382.7879 1-4 EEL = 341383.2628 VDWAALS = 232003.2206 EELEC = -2882113.8273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 75820.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644495.8379 EKtot = 488214.3917 EPtot = -2132710.2295 BOND = 20377.8930 ANGLE = 54298.8100 DIHED = 76266.8900 1-4 NB = 25252.3880 1-4 EEL = 341116.0785 VDWAALS = 231416.0260 EELEC = -2881438.3151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 75821.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644496.7651 EKtot = 488037.6928 EPtot = -2132534.4579 BOND = 20349.5639 ANGLE = 54152.9663 DIHED = 76053.6591 1-4 NB = 25268.9850 1-4 EEL = 341312.9119 VDWAALS = 232215.7201 EELEC = -2881888.2642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 75822.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644493.3193 EKtot = 487606.6723 EPtot = -2132099.9916 BOND = 20531.6126 ANGLE = 54339.8752 DIHED = 76082.9124 1-4 NB = 25241.0074 1-4 EEL = 340960.9324 VDWAALS = 231387.2497 EELEC = -2880643.5815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 75823.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644487.9433 EKtot = 487399.8266 EPtot = -2131887.7699 BOND = 20459.3856 ANGLE = 54280.6620 DIHED = 76104.2029 1-4 NB = 25285.6729 1-4 EEL = 341303.5785 VDWAALS = 229904.4423 EELEC = -2879225.7140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 75824.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644488.7959 EKtot = 487467.1785 EPtot = -2131955.9745 BOND = 20556.2056 ANGLE = 54065.5615 DIHED = 76061.5880 1-4 NB = 25308.9543 1-4 EEL = 341502.9377 VDWAALS = 231470.8063 EELEC = -2880922.0279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 75825.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644491.8710 EKtot = 487689.9162 EPtot = -2132181.7872 BOND = 20547.5270 ANGLE = 54311.1623 DIHED = 76119.7936 1-4 NB = 25171.6235 1-4 EEL = 340966.9442 VDWAALS = 230970.0823 EELEC = -2880268.9202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 75826.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644494.5754 EKtot = 487522.9424 EPtot = -2132017.5178 BOND = 20706.7048 ANGLE = 54356.9393 DIHED = 76088.3021 1-4 NB = 25219.1179 1-4 EEL = 341061.3253 VDWAALS = 230656.2966 EELEC = -2880106.2038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 75827.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644498.4605 EKtot = 487745.0293 EPtot = -2132243.4898 BOND = 20354.5466 ANGLE = 54482.3451 DIHED = 76202.0145 1-4 NB = 25353.3641 1-4 EEL = 341377.8175 VDWAALS = 228545.4649 EELEC = -2878559.0426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 75828.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644496.0466 EKtot = 487467.9873 EPtot = -2131964.0338 BOND = 20493.9757 ANGLE = 54493.7235 DIHED = 76146.2758 1-4 NB = 25266.4506 1-4 EEL = 341106.3899 VDWAALS = 230473.6307 EELEC = -2879944.4800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 75829.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644489.9888 EKtot = 487255.0827 EPtot = -2131745.0715 BOND = 20472.1839 ANGLE = 54394.0792 DIHED = 76314.0411 1-4 NB = 25225.5147 1-4 EEL = 341557.7147 VDWAALS = 229286.1307 EELEC = -2878994.7357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 75830.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644497.5518 EKtot = 487619.5944 EPtot = -2132117.1462 BOND = 20578.6458 ANGLE = 54201.0012 DIHED = 76243.1856 1-4 NB = 25340.4588 1-4 EEL = 341063.3709 VDWAALS = 230232.2032 EELEC = -2879776.0117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 75831.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644500.0537 EKtot = 487481.0256 EPtot = -2131981.0793 BOND = 20412.1627 ANGLE = 54221.6166 DIHED = 76108.2093 1-4 NB = 25287.6559 1-4 EEL = 341315.3736 VDWAALS = 231151.4682 EELEC = -2880477.5655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 75832.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644488.4756 EKtot = 487224.3345 EPtot = -2131712.8101 BOND = 20553.6989 ANGLE = 54586.7263 DIHED = 76334.4260 1-4 NB = 25234.2392 1-4 EEL = 341199.9528 VDWAALS = 231330.2410 EELEC = -2880952.0942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 75833.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644498.2120 EKtot = 488148.3058 EPtot = -2132646.5178 BOND = 20528.8505 ANGLE = 53979.2802 DIHED = 76044.9161 1-4 NB = 25319.3842 1-4 EEL = 341305.0054 VDWAALS = 230952.7241 EELEC = -2880776.6783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 75834.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644495.1445 EKtot = 488277.4150 EPtot = -2132772.5595 BOND = 20456.2539 ANGLE = 54294.4311 DIHED = 76276.4975 1-4 NB = 25210.3577 1-4 EEL = 341210.1039 VDWAALS = 231236.4938 EELEC = -2881456.6973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 75835.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644494.6907 EKtot = 487854.3504 EPtot = -2132349.0411 BOND = 20473.2667 ANGLE = 54226.1745 DIHED = 76057.0972 1-4 NB = 25266.8411 1-4 EEL = 341372.0787 VDWAALS = 230771.3126 EELEC = -2880515.8119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 75836.000 TEMP(K) = 319.52 PRESS = 0.0 Etot = -1644499.2886 EKtot = 488781.1960 EPtot = -2133280.4846 BOND = 20374.8207 ANGLE = 54513.8219 DIHED = 76054.7574 1-4 NB = 25260.9034 1-4 EEL = 341309.5907 VDWAALS = 231284.8910 EELEC = -2882079.2698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 75837.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644498.9653 EKtot = 487641.0720 EPtot = -2132140.0373 BOND = 20449.4195 ANGLE = 54336.8760 DIHED = 76190.3082 1-4 NB = 25413.2670 1-4 EEL = 341190.2725 VDWAALS = 231108.6572 EELEC = -2880828.8379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 75838.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644494.0634 EKtot = 488104.5998 EPtot = -2132598.6633 BOND = 20572.5464 ANGLE = 54327.4082 DIHED = 76199.0966 1-4 NB = 25266.8972 1-4 EEL = 341075.8272 VDWAALS = 230120.6520 EELEC = -2880161.0910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 75839.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644497.8097 EKtot = 487833.1084 EPtot = -2132330.9181 BOND = 20411.3677 ANGLE = 54123.4975 DIHED = 76163.5424 1-4 NB = 25321.3097 1-4 EEL = 341262.8642 VDWAALS = 231181.0930 EELEC = -2880794.5925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 75840.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644494.8700 EKtot = 487794.8862 EPtot = -2132289.7561 BOND = 20574.5550 ANGLE = 54246.7884 DIHED = 76172.1231 1-4 NB = 25292.7612 1-4 EEL = 341164.6530 VDWAALS = 230760.1611 EELEC = -2880500.7980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 75841.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644493.6691 EKtot = 487697.3141 EPtot = -2132190.9832 BOND = 20619.4879 ANGLE = 54311.2830 DIHED = 75982.3976 1-4 NB = 25305.9322 1-4 EEL = 341248.3405 VDWAALS = 230290.2525 EELEC = -2879948.6769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 75842.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644491.4169 EKtot = 487625.6569 EPtot = -2132117.0738 BOND = 20492.5484 ANGLE = 54354.2601 DIHED = 76210.7625 1-4 NB = 25373.9052 1-4 EEL = 341248.6039 VDWAALS = 231192.2270 EELEC = -2880989.3808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 75843.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644491.3553 EKtot = 487092.7773 EPtot = -2131584.1325 BOND = 20613.5580 ANGLE = 54254.1307 DIHED = 76144.0157 1-4 NB = 25313.6399 1-4 EEL = 341330.6048 VDWAALS = 230965.8521 EELEC = -2880205.9336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 75844.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644496.0335 EKtot = 487944.7656 EPtot = -2132440.7991 BOND = 20608.3520 ANGLE = 54073.4126 DIHED = 76272.3527 1-4 NB = 25183.0824 1-4 EEL = 341169.2063 VDWAALS = 229913.7743 EELEC = -2879660.9794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 75845.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644499.1816 EKtot = 488247.2691 EPtot = -2132746.4507 BOND = 20370.3314 ANGLE = 54283.8169 DIHED = 76135.5281 1-4 NB = 25221.3750 1-4 EEL = 341307.6142 VDWAALS = 231023.9391 EELEC = -2881089.0555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 75846.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644492.9266 EKtot = 488115.9332 EPtot = -2132608.8598 BOND = 20668.7282 ANGLE = 54640.1078 DIHED = 76138.2441 1-4 NB = 25253.9475 1-4 EEL = 341241.8039 VDWAALS = 230068.6229 EELEC = -2880620.3142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 75847.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644491.9456 EKtot = 487142.8327 EPtot = -2131634.7782 BOND = 20594.3223 ANGLE = 54273.1040 DIHED = 76213.2172 1-4 NB = 25220.7365 1-4 EEL = 341164.0356 VDWAALS = 230577.8400 EELEC = -2879678.0339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 75848.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644491.7951 EKtot = 487630.2079 EPtot = -2132122.0030 BOND = 20503.9821 ANGLE = 54211.4632 DIHED = 76238.1849 1-4 NB = 25375.9624 1-4 EEL = 341323.4665 VDWAALS = 231035.4369 EELEC = -2880810.4990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 75849.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644494.3691 EKtot = 487369.9660 EPtot = -2131864.3351 BOND = 20625.2329 ANGLE = 54560.7757 DIHED = 76081.6648 1-4 NB = 25191.8085 1-4 EEL = 341088.2820 VDWAALS = 230543.8848 EELEC = -2879955.9837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 75850.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644492.6995 EKtot = 488351.7204 EPtot = -2132844.4199 BOND = 20347.8037 ANGLE = 54614.1806 DIHED = 76222.9489 1-4 NB = 25312.7846 1-4 EEL = 341393.7507 VDWAALS = 231322.9206 EELEC = -2882058.8089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 75851.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644494.3113 EKtot = 488155.1785 EPtot = -2132649.4899 BOND = 20420.6978 ANGLE = 54329.4860 DIHED = 76091.5506 1-4 NB = 25221.2770 1-4 EEL = 341287.5659 VDWAALS = 230899.4259 EELEC = -2880899.4930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 75852.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644489.7360 EKtot = 487255.4261 EPtot = -2131745.1620 BOND = 20461.5244 ANGLE = 54361.3061 DIHED = 76199.6120 1-4 NB = 25353.3425 1-4 EEL = 341272.1275 VDWAALS = 230113.3113 EELEC = -2879506.3859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 75853.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644496.2923 EKtot = 488470.4682 EPtot = -2132966.7605 BOND = 20422.5342 ANGLE = 54158.0939 DIHED = 76181.5055 1-4 NB = 25400.0938 1-4 EEL = 341230.4235 VDWAALS = 231185.6572 EELEC = -2881545.0687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 75854.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644492.0483 EKtot = 487851.6792 EPtot = -2132343.7275 BOND = 20299.5551 ANGLE = 54287.5230 DIHED = 76320.5629 1-4 NB = 25340.2478 1-4 EEL = 341061.8757 VDWAALS = 231516.0169 EELEC = -2881169.5090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 75855.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644494.7140 EKtot = 487843.5500 EPtot = -2132338.2639 BOND = 20628.0123 ANGLE = 53815.6410 DIHED = 76206.3295 1-4 NB = 25337.8505 1-4 EEL = 341302.0063 VDWAALS = 230152.0168 EELEC = -2879780.1204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 75856.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644495.9979 EKtot = 487991.7089 EPtot = -2132487.7068 BOND = 20318.8439 ANGLE = 54332.4656 DIHED = 76226.6128 1-4 NB = 25261.5138 1-4 EEL = 341064.5628 VDWAALS = 229621.2648 EELEC = -2879312.9704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 75857.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644496.5085 EKtot = 487663.1751 EPtot = -2132159.6836 BOND = 20387.1852 ANGLE = 54536.7309 DIHED = 76204.0184 1-4 NB = 25225.9821 1-4 EEL = 341279.8941 VDWAALS = 230329.3764 EELEC = -2880122.8707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 75858.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644492.0782 EKtot = 488272.6056 EPtot = -2132764.6838 BOND = 20293.5240 ANGLE = 54294.5035 DIHED = 76272.0757 1-4 NB = 25217.8757 1-4 EEL = 341275.0479 VDWAALS = 230255.6568 EELEC = -2880373.3674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 75859.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644499.4980 EKtot = 487982.6627 EPtot = -2132482.1607 BOND = 20245.0324 ANGLE = 54456.0517 DIHED = 76312.6156 1-4 NB = 25282.7927 1-4 EEL = 341339.7561 VDWAALS = 231778.7868 EELEC = -2881897.1960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 75860.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644492.8643 EKtot = 487012.5813 EPtot = -2131505.4456 BOND = 20491.2454 ANGLE = 54242.9933 DIHED = 76147.9090 1-4 NB = 25374.3246 1-4 EEL = 341420.8763 VDWAALS = 230991.4416 EELEC = -2880174.2357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 75861.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644494.8340 EKtot = 488691.2581 EPtot = -2133186.0921 BOND = 20468.4896 ANGLE = 54029.3281 DIHED = 76188.3943 1-4 NB = 25225.8382 1-4 EEL = 341076.4060 VDWAALS = 231301.2262 EELEC = -2881475.7745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 75862.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644493.2963 EKtot = 488030.0089 EPtot = -2132523.3052 BOND = 20616.9821 ANGLE = 54073.8362 DIHED = 76042.4578 1-4 NB = 25419.7029 1-4 EEL = 341509.0232 VDWAALS = 230829.0559 EELEC = -2881014.3632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 75863.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644491.2557 EKtot = 487794.1483 EPtot = -2132285.4040 BOND = 20427.6053 ANGLE = 54335.3136 DIHED = 76257.9932 1-4 NB = 25155.4053 1-4 EEL = 341302.7754 VDWAALS = 230830.3364 EELEC = -2880594.8332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 75864.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644491.1703 EKtot = 488224.6254 EPtot = -2132715.7957 BOND = 20396.5283 ANGLE = 54501.1373 DIHED = 75909.9660 1-4 NB = 25288.2538 1-4 EEL = 341324.6023 VDWAALS = 231401.1336 EELEC = -2881537.4171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 75865.000 TEMP(K) = 317.97 PRESS = 0.0 Etot = -1644491.5793 EKtot = 486403.4646 EPtot = -2130895.0439 BOND = 20625.2476 ANGLE = 54403.4797 DIHED = 76156.8103 1-4 NB = 25168.0638 1-4 EEL = 340937.1331 VDWAALS = 230057.4666 EELEC = -2878243.2450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 75866.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644501.8024 EKtot = 488500.8657 EPtot = -2133002.6681 BOND = 20537.4230 ANGLE = 53991.4717 DIHED = 76134.3521 1-4 NB = 25349.6870 1-4 EEL = 341370.7833 VDWAALS = 231682.6974 EELEC = -2882069.0826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 75867.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644492.6461 EKtot = 487422.5767 EPtot = -2131915.2228 BOND = 20244.6421 ANGLE = 54286.3191 DIHED = 76058.8600 1-4 NB = 25362.5014 1-4 EEL = 341141.4008 VDWAALS = 229812.3677 EELEC = -2878821.3140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 75868.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644491.3991 EKtot = 487458.5660 EPtot = -2131949.9651 BOND = 20492.2734 ANGLE = 54538.1591 DIHED = 76316.3723 1-4 NB = 25379.5875 1-4 EEL = 341301.0915 VDWAALS = 231415.1782 EELEC = -2881392.6273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 75869.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644494.5865 EKtot = 488004.4792 EPtot = -2132499.0656 BOND = 20482.6707 ANGLE = 54209.4100 DIHED = 76201.7092 1-4 NB = 25196.8880 1-4 EEL = 341319.6291 VDWAALS = 230013.1508 EELEC = -2879922.5234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 75870.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644498.6274 EKtot = 488505.0512 EPtot = -2133003.6786 BOND = 20494.7854 ANGLE = 54200.9473 DIHED = 76265.3439 1-4 NB = 25251.6904 1-4 EEL = 341183.3013 VDWAALS = 230374.0123 EELEC = -2880773.7592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 75871.000 TEMP(K) = 318.01 PRESS = 0.0 Etot = -1644487.7107 EKtot = 486467.2896 EPtot = -2130955.0003 BOND = 20307.9984 ANGLE = 54610.6211 DIHED = 76172.9471 1-4 NB = 25289.8640 1-4 EEL = 341682.7018 VDWAALS = 229719.4916 EELEC = -2878738.6242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 75872.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644499.6383 EKtot = 487817.2848 EPtot = -2132316.9232 BOND = 20437.1287 ANGLE = 54328.6189 DIHED = 76093.4120 1-4 NB = 25218.1062 1-4 EEL = 341589.7616 VDWAALS = 230452.7470 EELEC = -2880436.6976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 75873.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644496.3035 EKtot = 488207.1845 EPtot = -2132703.4879 BOND = 20469.5869 ANGLE = 54366.8094 DIHED = 76320.6559 1-4 NB = 25272.6979 1-4 EEL = 341325.7495 VDWAALS = 230613.7878 EELEC = -2881072.7754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 75874.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644495.8502 EKtot = 487521.7479 EPtot = -2132017.5981 BOND = 20109.2731 ANGLE = 54652.1902 DIHED = 76286.6241 1-4 NB = 25292.4199 1-4 EEL = 341445.5059 VDWAALS = 229322.6905 EELEC = -2879126.3018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 75875.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644494.9876 EKtot = 487573.6522 EPtot = -2132068.6399 BOND = 20486.4199 ANGLE = 54457.3240 DIHED = 76210.3145 1-4 NB = 25209.8570 1-4 EEL = 341152.4317 VDWAALS = 230791.6892 EELEC = -2880376.6763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 75876.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644491.9984 EKtot = 487867.2123 EPtot = -2132359.2107 BOND = 20491.7326 ANGLE = 54224.5713 DIHED = 76318.1069 1-4 NB = 25335.7344 1-4 EEL = 341182.0424 VDWAALS = 230132.8497 EELEC = -2880044.2481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 75877.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644490.0099 EKtot = 487505.1869 EPtot = -2131995.1968 BOND = 20625.8593 ANGLE = 54249.4904 DIHED = 76367.3064 1-4 NB = 25200.0337 1-4 EEL = 341433.0202 VDWAALS = 231789.8017 EELEC = -2881660.7084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 75878.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644489.0138 EKtot = 487634.5633 EPtot = -2132123.5772 BOND = 20723.1172 ANGLE = 54505.9484 DIHED = 76239.1738 1-4 NB = 25231.2508 1-4 EEL = 341449.5014 VDWAALS = 231424.3015 EELEC = -2881696.8703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 75879.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644494.9527 EKtot = 487545.7687 EPtot = -2132040.7214 BOND = 20587.2555 ANGLE = 54221.5501 DIHED = 76295.1195 1-4 NB = 25150.8132 1-4 EEL = 341169.6627 VDWAALS = 230025.6038 EELEC = -2879490.7262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 75880.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644498.3935 EKtot = 487479.8353 EPtot = -2131978.2288 BOND = 20295.6599 ANGLE = 54425.9710 DIHED = 76408.6157 1-4 NB = 25202.1512 1-4 EEL = 341346.8802 VDWAALS = 229490.7346 EELEC = -2879148.2415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 75881.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644497.9512 EKtot = 487465.2486 EPtot = -2131963.1999 BOND = 20511.6467 ANGLE = 54066.5417 DIHED = 76299.9175 1-4 NB = 25329.4015 1-4 EEL = 341481.5329 VDWAALS = 230160.9586 EELEC = -2879813.1987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 75882.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644493.0145 EKtot = 487640.7743 EPtot = -2132133.7888 BOND = 20373.3534 ANGLE = 54620.6767 DIHED = 76290.5070 1-4 NB = 25258.6620 1-4 EEL = 341237.5972 VDWAALS = 231411.2108 EELEC = -2881325.7959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 75883.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644492.4876 EKtot = 488283.4588 EPtot = -2132775.9464 BOND = 20257.4055 ANGLE = 54388.5461 DIHED = 76170.4317 1-4 NB = 25251.8245 1-4 EEL = 341345.1305 VDWAALS = 229822.1841 EELEC = -2880011.4688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 75884.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644500.3959 EKtot = 487819.2824 EPtot = -2132319.6784 BOND = 20389.9965 ANGLE = 54124.8186 DIHED = 76310.9114 1-4 NB = 25389.7928 1-4 EEL = 341297.8924 VDWAALS = 229978.4523 EELEC = -2879811.5424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 75885.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644492.7143 EKtot = 487459.0988 EPtot = -2131951.8131 BOND = 20673.6545 ANGLE = 54355.0176 DIHED = 76259.0500 1-4 NB = 25209.3644 1-4 EEL = 341116.7359 VDWAALS = 229786.1955 EELEC = -2879351.8310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 75886.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644503.0575 EKtot = 487679.6732 EPtot = -2132182.7307 BOND = 20384.3442 ANGLE = 54305.1030 DIHED = 76145.8314 1-4 NB = 25149.9222 1-4 EEL = 341551.1904 VDWAALS = 230818.4516 EELEC = -2880537.5734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 75887.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644491.9327 EKtot = 487977.6557 EPtot = -2132469.5884 BOND = 20487.8283 ANGLE = 54238.4715 DIHED = 76166.8747 1-4 NB = 25199.5038 1-4 EEL = 341442.7574 VDWAALS = 230270.5932 EELEC = -2880275.6173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 75888.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644496.8274 EKtot = 488142.3937 EPtot = -2132639.2211 BOND = 20394.8637 ANGLE = 54030.8107 DIHED = 76216.6527 1-4 NB = 25413.9836 1-4 EEL = 341460.2836 VDWAALS = 230423.9286 EELEC = -2880579.7440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 75889.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644499.0023 EKtot = 488295.2160 EPtot = -2132794.2184 BOND = 20485.8221 ANGLE = 54083.8686 DIHED = 76172.9898 1-4 NB = 25217.0531 1-4 EEL = 341443.1246 VDWAALS = 230134.0506 EELEC = -2880331.1272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 75890.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644490.1514 EKtot = 487120.2872 EPtot = -2131610.4385 BOND = 20445.7144 ANGLE = 54562.6995 DIHED = 76191.3210 1-4 NB = 25306.3310 1-4 EEL = 341516.7483 VDWAALS = 230729.4465 EELEC = -2880362.6992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 75891.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644495.8857 EKtot = 487546.7471 EPtot = -2132042.6328 BOND = 20301.2513 ANGLE = 54450.3241 DIHED = 76209.7802 1-4 NB = 25197.0965 1-4 EEL = 341183.1204 VDWAALS = 230434.8869 EELEC = -2879819.0922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 75892.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644494.9040 EKtot = 488062.0161 EPtot = -2132556.9201 BOND = 20614.7278 ANGLE = 54170.6450 DIHED = 76192.0455 1-4 NB = 25293.4322 1-4 EEL = 341547.4781 VDWAALS = 231396.0444 EELEC = -2881771.2931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 75893.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644495.3154 EKtot = 487966.1309 EPtot = -2132461.4462 BOND = 20390.2683 ANGLE = 54381.2626 DIHED = 76288.0416 1-4 NB = 25215.2246 1-4 EEL = 341664.6363 VDWAALS = 230953.5436 EELEC = -2881354.4231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 75894.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644496.9878 EKtot = 487940.3618 EPtot = -2132437.3496 BOND = 20459.9475 ANGLE = 54537.6520 DIHED = 76148.7728 1-4 NB = 25253.2860 1-4 EEL = 341209.9358 VDWAALS = 230759.5907 EELEC = -2880806.5344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 75895.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644495.4020 EKtot = 487504.2578 EPtot = -2131999.6598 BOND = 20541.4269 ANGLE = 54431.3353 DIHED = 76326.5981 1-4 NB = 25331.2030 1-4 EEL = 341091.5972 VDWAALS = 231593.7992 EELEC = -2881315.6195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 75896.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644497.1980 EKtot = 487488.3968 EPtot = -2131985.5948 BOND = 20535.9997 ANGLE = 54283.7217 DIHED = 76101.3171 1-4 NB = 25310.0102 1-4 EEL = 341347.4245 VDWAALS = 230450.4405 EELEC = -2880014.5085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 75897.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644498.6536 EKtot = 487643.5821 EPtot = -2132142.2357 BOND = 20476.1174 ANGLE = 54310.9512 DIHED = 76195.7865 1-4 NB = 25316.7515 1-4 EEL = 341009.8615 VDWAALS = 229854.9476 EELEC = -2879306.6513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 75898.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644495.4115 EKtot = 487723.4315 EPtot = -2132218.8430 BOND = 20637.7853 ANGLE = 54162.9657 DIHED = 76074.4724 1-4 NB = 25267.8932 1-4 EEL = 341388.6019 VDWAALS = 230170.4409 EELEC = -2879921.0024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 75899.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644495.4635 EKtot = 487560.3168 EPtot = -2132055.7803 BOND = 20504.3813 ANGLE = 54155.8975 DIHED = 76045.9074 1-4 NB = 25388.4789 1-4 EEL = 341456.9040 VDWAALS = 230175.0193 EELEC = -2879782.3687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 75900.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644502.7004 EKtot = 488273.4954 EPtot = -2132776.1958 BOND = 20562.2462 ANGLE = 54252.5063 DIHED = 76171.6018 1-4 NB = 25275.6740 1-4 EEL = 341416.7668 VDWAALS = 231495.9511 EELEC = -2881950.9421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 75900.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644498.4129 EKtot = 487811.5165 EPtot = -2132309.9293 BOND = 20470.0916 ANGLE = 54305.7586 DIHED = 76221.5681 1-4 NB = 25257.6374 1-4 EEL = 341277.9669 VDWAALS = 230724.4253 EELEC = -2880567.3772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 75900.000 TEMP(K) = 0.29 PRESS = 0.0 Etot = 4.5795 EKtot = 449.9453 EPtot = 451.4223 BOND = 124.6633 ANGLE = 179.4803 DIHED = 99.1644 1-4 NB = 68.3660 1-4 EEL = 157.0334 VDWAALS = 743.4843 EELEC = 946.2719 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 4.5196 Ewald error estimate: 0.1811E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 10798.51 24.08 | Nonbond 31959.58 71.28 | Bond 12.03 0.03 | Angle 93.10 0.21 | Dihedral 386.47 0.86 | Shake 806.38 1.80 | RunMD 782.87 1.75 | Other 0.64 0.00 | ------------------------------ | Total 44839.57 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4153.79 9.26 | Build List 1410.22 3.15 | --------------------------------- | Total 5564.01 12.41 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16457.98 36.70 | Exclude Masked 477.82 1.07 | Other 1463.95 3.26 | --------------------------------- | Total 18399.75 41.03 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 503.38 1.12 | Grid Charges 545.86 1.22 | Scalar Sum 1981.26 4.42 | Gradient Sum 943.31 2.10 | FFT 3794.50 8.46 | --------------------------------- | Total 7768.31 17.32 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 208.40 0.46 | Image Reassign 18.14 0.04 | FFT Reassign 0.58 0.00 | ------------------------------------ | Total 227.13 0.51 | Master Setup CPU time: 5.93 seconds | Master NonSetup CPU time: 46873.10 seconds | Master Total CPU time: 46879.03 seconds 13.02 hours | Master Setup wall time: 6 seconds | Master NonSetup wall time: 46954 seconds | Master Total wall time: 46960 seconds 13.04 hours