------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 04/02/2009 at 16:54:20 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp350_prod38.out | INPCRD: 116_1XCK_apo_temp350_prod37.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp350_prod38.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp350_prod38.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 = 70400.000 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) = 70401.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526971.4910 EKtot = 532780.3987 EPtot = -2059751.8897 BOND = 21968.9316 ANGLE = 58312.5149 DIHED = 77345.5825 1-4 NB = 25651.7610 1-4 EEL = 340966.3511 VDWAALS = 217219.6666 EELEC = -2801216.6974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 70402.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526969.4546 EKtot = 532603.2069 EPtot = -2059572.6614 BOND = 21862.8045 ANGLE = 58422.3406 DIHED = 77441.0638 1-4 NB = 25695.9291 1-4 EEL = 341214.0171 VDWAALS = 217914.5680 EELEC = -2802123.3846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 70403.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526970.9093 EKtot = 532695.9954 EPtot = -2059666.9047 BOND = 22143.7555 ANGLE = 58230.9485 DIHED = 77243.0624 1-4 NB = 25621.5267 1-4 EEL = 341079.9715 VDWAALS = 217674.4279 EELEC = -2801660.5973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 70404.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526969.2951 EKtot = 532863.3607 EPtot = -2059832.6558 BOND = 22080.7527 ANGLE = 58382.1762 DIHED = 77433.9410 1-4 NB = 25686.3563 1-4 EEL = 340999.9601 VDWAALS = 217985.6870 EELEC = -2802401.5292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 70405.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1526966.5552 EKtot = 532288.0403 EPtot = -2059254.5955 BOND = 21986.6237 ANGLE = 58442.0144 DIHED = 77453.8316 1-4 NB = 25657.6523 1-4 EEL = 340896.6035 VDWAALS = 218161.8532 EELEC = -2801853.1743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 70406.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526974.2515 EKtot = 533475.1997 EPtot = -2060449.4512 BOND = 22010.2810 ANGLE = 58266.3289 DIHED = 77592.1251 1-4 NB = 25664.7239 1-4 EEL = 341042.9247 VDWAALS = 217426.2838 EELEC = -2802452.1187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 70407.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526971.9269 EKtot = 533272.1004 EPtot = -2060244.0273 BOND = 21875.4326 ANGLE = 58726.7411 DIHED = 77366.9737 1-4 NB = 25595.8208 1-4 EEL = 340683.1958 VDWAALS = 217037.7015 EELEC = -2801529.8928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 70408.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526969.8706 EKtot = 532294.4056 EPtot = -2059264.2762 BOND = 21936.3416 ANGLE = 58694.6975 DIHED = 77442.3774 1-4 NB = 25685.3256 1-4 EEL = 341152.4530 VDWAALS = 216734.0204 EELEC = -2800909.4918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 70409.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526965.4609 EKtot = 532483.1763 EPtot = -2059448.6371 BOND = 22057.3778 ANGLE = 58769.1556 DIHED = 77516.5338 1-4 NB = 25619.9830 1-4 EEL = 340898.1372 VDWAALS = 217942.3777 EELEC = -2802252.2022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 70410.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526968.9682 EKtot = 532692.1537 EPtot = -2059661.1219 BOND = 21883.1391 ANGLE = 58613.5616 DIHED = 77443.9533 1-4 NB = 25670.7453 1-4 EEL = 340788.6201 VDWAALS = 217595.0329 EELEC = -2801656.1741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 70411.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526971.7190 EKtot = 533150.6834 EPtot = -2060122.4024 BOND = 21776.3108 ANGLE = 58112.1018 DIHED = 77432.6510 1-4 NB = 25820.8074 1-4 EEL = 341373.0575 VDWAALS = 216791.6535 EELEC = -2801428.9843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 70412.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526967.5317 EKtot = 532855.5557 EPtot = -2059823.0874 BOND = 21896.0724 ANGLE = 58024.8992 DIHED = 77594.6304 1-4 NB = 25757.0294 1-4 EEL = 341054.8438 VDWAALS = 216585.4996 EELEC = -2800736.0622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 70413.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526963.4734 EKtot = 533090.2619 EPtot = -2060053.7353 BOND = 22215.8775 ANGLE = 58351.7803 DIHED = 77357.4479 1-4 NB = 25549.2668 1-4 EEL = 341320.4803 VDWAALS = 216151.1268 EELEC = -2800999.7150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 70414.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1526965.2533 EKtot = 532132.8016 EPtot = -2059098.0550 BOND = 22245.2036 ANGLE = 58188.6915 DIHED = 77380.1204 1-4 NB = 25610.7007 1-4 EEL = 341224.0104 VDWAALS = 218117.9866 EELEC = -2801864.7681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 70415.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526961.9360 EKtot = 532761.2655 EPtot = -2059723.2015 BOND = 22009.7387 ANGLE = 58657.7786 DIHED = 77376.1112 1-4 NB = 25647.6875 1-4 EEL = 341273.5520 VDWAALS = 217419.3642 EELEC = -2802107.4336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 70416.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526968.4058 EKtot = 532341.8610 EPtot = -2059310.2668 BOND = 22188.6393 ANGLE = 58443.9373 DIHED = 77514.0650 1-4 NB = 25635.0706 1-4 EEL = 341325.7206 VDWAALS = 216849.2100 EELEC = -2801266.9097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 70417.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526971.5510 EKtot = 532740.9874 EPtot = -2059712.5384 BOND = 22045.7710 ANGLE = 58514.5153 DIHED = 77296.6371 1-4 NB = 25675.6010 1-4 EEL = 341148.0770 VDWAALS = 216673.7429 EELEC = -2801066.8828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 70418.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526967.6123 EKtot = 533583.6909 EPtot = -2060551.3032 BOND = 22154.1512 ANGLE = 58912.7045 DIHED = 77351.8117 1-4 NB = 25562.1721 1-4 EEL = 340756.8375 VDWAALS = 217453.2670 EELEC = -2802742.2472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 70419.000 TEMP(K) = 349.04 PRESS = 0.0 Etot = -1526975.5655 EKtot = 533939.7324 EPtot = -2060915.2979 BOND = 21847.4428 ANGLE = 58716.6773 DIHED = 77476.0086 1-4 NB = 25688.6873 1-4 EEL = 341006.9108 VDWAALS = 215967.5085 EELEC = -2801618.5331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 70420.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526972.8159 EKtot = 533430.8220 EPtot = -2060403.6378 BOND = 22104.2800 ANGLE = 58564.0407 DIHED = 77535.3678 1-4 NB = 25556.2961 1-4 EEL = 340942.3976 VDWAALS = 218420.7731 EELEC = -2803526.7929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 70421.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526971.9064 EKtot = 532958.0023 EPtot = -2059929.9087 BOND = 21987.0296 ANGLE = 58489.0847 DIHED = 77458.6918 1-4 NB = 25607.6583 1-4 EEL = 341090.7316 VDWAALS = 216449.7179 EELEC = -2801012.8225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 70422.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526966.6754 EKtot = 533042.4433 EPtot = -2060009.1187 BOND = 21965.0257 ANGLE = 58726.3111 DIHED = 77385.7577 1-4 NB = 25654.3895 1-4 EEL = 341180.5190 VDWAALS = 217725.1826 EELEC = -2802646.3042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 70423.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526973.8982 EKtot = 533456.5386 EPtot = -2060430.4368 BOND = 22036.4584 ANGLE = 58398.6949 DIHED = 77356.0681 1-4 NB = 25800.3136 1-4 EEL = 341097.0908 VDWAALS = 215944.0136 EELEC = -2801063.0763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 70424.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526970.1274 EKtot = 532916.9407 EPtot = -2059887.0681 BOND = 21998.9367 ANGLE = 58263.9213 DIHED = 77318.5569 1-4 NB = 25713.3988 1-4 EEL = 341130.4571 VDWAALS = 216931.0976 EELEC = -2801243.4364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 70425.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526971.6471 EKtot = 532863.8245 EPtot = -2059835.4716 BOND = 22023.3607 ANGLE = 58182.4737 DIHED = 77362.2382 1-4 NB = 25687.4851 1-4 EEL = 341051.8784 VDWAALS = 217402.5742 EELEC = -2801545.4819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 70426.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526965.7771 EKtot = 532723.8216 EPtot = -2059689.5987 BOND = 21878.9868 ANGLE = 58655.3386 DIHED = 77350.9009 1-4 NB = 25672.1406 1-4 EEL = 341058.3065 VDWAALS = 216508.7915 EELEC = -2800814.0636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 70427.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526975.1485 EKtot = 533329.9608 EPtot = -2060305.1092 BOND = 22209.0572 ANGLE = 58418.5228 DIHED = 77279.3514 1-4 NB = 25619.8754 1-4 EEL = 341007.0194 VDWAALS = 216450.4729 EELEC = -2801289.4084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 70428.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526963.3125 EKtot = 532504.4369 EPtot = -2059467.7495 BOND = 22253.4554 ANGLE = 58447.2573 DIHED = 77484.3939 1-4 NB = 25653.6683 1-4 EEL = 341023.4466 VDWAALS = 218384.3900 EELEC = -2802714.3610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 70429.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526970.9736 EKtot = 533435.4899 EPtot = -2060406.4635 BOND = 21982.5798 ANGLE = 58532.0035 DIHED = 77239.4477 1-4 NB = 25562.3232 1-4 EEL = 341218.1328 VDWAALS = 217144.7538 EELEC = -2802085.7044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 70430.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526969.9439 EKtot = 532968.6735 EPtot = -2059938.6174 BOND = 22095.3042 ANGLE = 58349.5559 DIHED = 77328.7021 1-4 NB = 25552.2763 1-4 EEL = 340950.0936 VDWAALS = 218199.3801 EELEC = -2802413.9296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 70431.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526970.9927 EKtot = 533647.1153 EPtot = -2060618.1080 BOND = 22203.0066 ANGLE = 58023.4549 DIHED = 77451.3000 1-4 NB = 25628.6626 1-4 EEL = 341140.8134 VDWAALS = 218911.1982 EELEC = -2803976.5435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 70432.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526966.2224 EKtot = 532180.4306 EPtot = -2059146.6529 BOND = 21941.8576 ANGLE = 58610.4584 DIHED = 77578.1098 1-4 NB = 25713.4116 1-4 EEL = 341166.1977 VDWAALS = 215925.3131 EELEC = -2800082.0012 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) = 70433.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1526958.5095 EKtot = 532137.6526 EPtot = -2059096.1621 BOND = 22162.3649 ANGLE = 58636.9107 DIHED = 77490.4271 1-4 NB = 25669.3340 1-4 EEL = 340950.6774 VDWAALS = 217606.4824 EELEC = -2801612.3586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 70434.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526972.5361 EKtot = 532408.7276 EPtot = -2059381.2638 BOND = 22130.6634 ANGLE = 58612.6282 DIHED = 77410.3031 1-4 NB = 25597.7901 1-4 EEL = 341222.3117 VDWAALS = 218123.4274 EELEC = -2802478.3876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 70435.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526972.1173 EKtot = 532394.5573 EPtot = -2059366.6746 BOND = 22160.2640 ANGLE = 58701.7156 DIHED = 77369.3192 1-4 NB = 25686.7189 1-4 EEL = 341153.4802 VDWAALS = 216703.2417 EELEC = -2801141.4142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 70436.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526978.6698 EKtot = 533292.0397 EPtot = -2060270.7095 BOND = 22119.9894 ANGLE = 58457.9410 DIHED = 77388.3314 1-4 NB = 25639.8235 1-4 EEL = 341250.0358 VDWAALS = 217198.2469 EELEC = -2802325.0774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 70437.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526974.3225 EKtot = 532926.2297 EPtot = -2059900.5522 BOND = 22072.6526 ANGLE = 58879.0124 DIHED = 77459.2853 1-4 NB = 25477.3979 1-4 EEL = 340768.1482 VDWAALS = 216934.4787 EELEC = -2801491.5273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 70438.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1526971.4130 EKtot = 532110.5032 EPtot = -2059081.9161 BOND = 22095.1222 ANGLE = 58670.6786 DIHED = 77286.4326 1-4 NB = 25671.9339 1-4 EEL = 341165.6478 VDWAALS = 216086.9237 EELEC = -2800058.6549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 70439.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526968.6882 EKtot = 533541.2083 EPtot = -2060509.8965 BOND = 21980.3189 ANGLE = 58510.8691 DIHED = 77399.3454 1-4 NB = 25559.4898 1-4 EEL = 340975.8700 VDWAALS = 218062.5187 EELEC = -2802998.3086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 70440.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526966.7550 EKtot = 532920.9911 EPtot = -2059887.7461 BOND = 22267.2308 ANGLE = 58736.4016 DIHED = 77485.0773 1-4 NB = 25572.0152 1-4 EEL = 340719.5614 VDWAALS = 216715.6890 EELEC = -2801383.7215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 70441.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526977.2693 EKtot = 533634.7546 EPtot = -2060612.0239 BOND = 22053.4768 ANGLE = 58463.3185 DIHED = 77446.5653 1-4 NB = 25684.4465 1-4 EEL = 340974.5026 VDWAALS = 215690.7609 EELEC = -2800925.0946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 70442.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526974.7983 EKtot = 533784.5008 EPtot = -2060759.2991 BOND = 21915.8801 ANGLE = 58676.0107 DIHED = 77150.1402 1-4 NB = 25642.8169 1-4 EEL = 341289.0296 VDWAALS = 216277.3956 EELEC = -2801710.5721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 70443.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526972.7880 EKtot = 532904.0877 EPtot = -2059876.8757 BOND = 22118.9103 ANGLE = 58365.1230 DIHED = 77410.9483 1-4 NB = 25793.4851 1-4 EEL = 341410.1012 VDWAALS = 216178.1386 EELEC = -2801153.5821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 70444.000 TEMP(K) = 347.65 PRESS = 0.0 Etot = -1526968.7729 EKtot = 531805.1431 EPtot = -2058773.9160 BOND = 22123.8021 ANGLE = 58740.7316 DIHED = 77311.1296 1-4 NB = 25704.1887 1-4 EEL = 340925.3923 VDWAALS = 216582.0891 EELEC = -2800161.2494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 70445.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526969.1535 EKtot = 532529.0918 EPtot = -2059498.2453 BOND = 22089.4977 ANGLE = 58596.6523 DIHED = 77477.3172 1-4 NB = 25586.8898 1-4 EEL = 340822.9800 VDWAALS = 218024.5152 EELEC = -2802096.0976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 70446.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526964.8552 EKtot = 532559.2379 EPtot = -2059524.0931 BOND = 21892.5922 ANGLE = 58720.8477 DIHED = 77430.7243 1-4 NB = 25697.4131 1-4 EEL = 341143.9504 VDWAALS = 217767.3319 EELEC = -2802176.9528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 70447.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526969.4303 EKtot = 533125.0713 EPtot = -2060094.5016 BOND = 22029.7893 ANGLE = 58942.0026 DIHED = 77648.4750 1-4 NB = 25645.7669 1-4 EEL = 340645.8562 VDWAALS = 217961.2348 EELEC = -2802967.6264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 70448.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526971.3638 EKtot = 532970.2519 EPtot = -2059941.6157 BOND = 22288.4784 ANGLE = 58676.7933 DIHED = 77446.7453 1-4 NB = 25639.7491 1-4 EEL = 340777.7175 VDWAALS = 217628.7561 EELEC = -2802399.8555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 70449.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526973.9962 EKtot = 533260.0246 EPtot = -2060234.0208 BOND = 21932.9852 ANGLE = 58424.0226 DIHED = 77327.5557 1-4 NB = 25616.6290 1-4 EEL = 341245.6264 VDWAALS = 216090.5054 EELEC = -2800871.3451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 70450.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526976.3556 EKtot = 533067.7104 EPtot = -2060044.0660 BOND = 21942.9300 ANGLE = 58620.0182 DIHED = 77498.5509 1-4 NB = 25786.2711 1-4 EEL = 341238.7325 VDWAALS = 216973.1363 EELEC = -2802103.7050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 70451.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526971.6797 EKtot = 533173.6696 EPtot = -2060145.3492 BOND = 22100.6428 ANGLE = 58445.9571 DIHED = 77245.5562 1-4 NB = 25723.0200 1-4 EEL = 341143.8889 VDWAALS = 217077.0989 EELEC = -2801881.5130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 70452.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526973.0774 EKtot = 532663.3392 EPtot = -2059636.4165 BOND = 22003.0951 ANGLE = 58425.4178 DIHED = 77398.1739 1-4 NB = 25690.9833 1-4 EEL = 340993.6262 VDWAALS = 217866.6438 EELEC = -2802014.3567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 70453.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526963.7931 EKtot = 532877.7478 EPtot = -2059841.5409 BOND = 21963.1219 ANGLE = 58572.5906 DIHED = 77403.5929 1-4 NB = 25661.5599 1-4 EEL = 341036.0848 VDWAALS = 216545.1789 EELEC = -2801023.6700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 70454.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526965.2145 EKtot = 532827.6469 EPtot = -2059792.8614 BOND = 22207.1450 ANGLE = 58594.6593 DIHED = 77337.8717 1-4 NB = 25615.7078 1-4 EEL = 341072.9615 VDWAALS = 216506.7709 EELEC = -2801127.9776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 70455.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526968.1999 EKtot = 532938.3947 EPtot = -2059906.5946 BOND = 21976.3733 ANGLE = 58813.6906 DIHED = 77246.1540 1-4 NB = 25655.3375 1-4 EEL = 340998.2079 VDWAALS = 216851.1612 EELEC = -2801447.5189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 70456.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526969.3100 EKtot = 533306.4123 EPtot = -2060275.7223 BOND = 22155.3278 ANGLE = 58428.0456 DIHED = 77396.8846 1-4 NB = 25558.5245 1-4 EEL = 340891.0129 VDWAALS = 217800.0335 EELEC = -2802505.5511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 70457.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526972.5737 EKtot = 532816.4553 EPtot = -2059789.0290 BOND = 21830.1770 ANGLE = 58660.4568 DIHED = 77462.2007 1-4 NB = 25718.2882 1-4 EEL = 341390.3574 VDWAALS = 217944.1608 EELEC = -2802794.6700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 70458.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526971.3703 EKtot = 532627.7488 EPtot = -2059599.1191 BOND = 21694.6129 ANGLE = 58772.6596 DIHED = 77451.7783 1-4 NB = 25662.2622 1-4 EEL = 341162.0765 VDWAALS = 217792.7900 EELEC = -2802135.2987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 70459.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526973.7202 EKtot = 532872.2423 EPtot = -2059845.9625 BOND = 21966.7201 ANGLE = 58441.0118 DIHED = 77358.4351 1-4 NB = 25704.2845 1-4 EEL = 341195.6609 VDWAALS = 215728.2958 EELEC = -2800240.3707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 70460.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526969.9730 EKtot = 533702.9107 EPtot = -2060672.8837 BOND = 22025.1140 ANGLE = 58523.8637 DIHED = 77543.8015 1-4 NB = 25679.9960 1-4 EEL = 341158.3237 VDWAALS = 217123.6601 EELEC = -2802727.6426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 70461.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526967.7778 EKtot = 532176.2384 EPtot = -2059144.0162 BOND = 22284.3796 ANGLE = 58339.1974 DIHED = 77254.5702 1-4 NB = 25706.1277 1-4 EEL = 341204.7300 VDWAALS = 217680.5670 EELEC = -2801613.5881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 70462.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526969.0614 EKtot = 533027.0543 EPtot = -2059996.1157 BOND = 22263.6940 ANGLE = 58149.9475 DIHED = 77412.5325 1-4 NB = 25847.0441 1-4 EEL = 341102.5663 VDWAALS = 218008.7774 EELEC = -2802780.6775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 70463.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526967.0832 EKtot = 533259.6523 EPtot = -2060226.7354 BOND = 21770.2265 ANGLE = 58855.0530 DIHED = 77356.1822 1-4 NB = 25671.4119 1-4 EEL = 341129.6289 VDWAALS = 216490.5407 EELEC = -2801499.7786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 70464.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526967.6508 EKtot = 532872.8494 EPtot = -2059840.5002 BOND = 22078.8385 ANGLE = 58288.3651 DIHED = 77368.4019 1-4 NB = 25621.6346 1-4 EEL = 341204.0678 VDWAALS = 218317.0878 EELEC = -2802718.8960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 70465.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526968.3319 EKtot = 533283.5754 EPtot = -2060251.9073 BOND = 22155.3815 ANGLE = 58233.2376 DIHED = 77438.8687 1-4 NB = 25683.6273 1-4 EEL = 341357.6575 VDWAALS = 217607.6864 EELEC = -2802728.3662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 70466.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526971.2513 EKtot = 532244.4683 EPtot = -2059215.7196 BOND = 21871.7082 ANGLE = 58437.0229 DIHED = 77328.1397 1-4 NB = 25762.0544 1-4 EEL = 341268.7009 VDWAALS = 216540.3326 EELEC = -2800423.6784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 70467.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526971.8953 EKtot = 532431.4782 EPtot = -2059403.3736 BOND = 22009.3037 ANGLE = 58286.4146 DIHED = 77393.9303 1-4 NB = 25611.3542 1-4 EEL = 341155.6641 VDWAALS = 216413.6539 EELEC = -2800273.6944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 70468.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526970.9306 EKtot = 533094.3024 EPtot = -2060065.2329 BOND = 21908.0295 ANGLE = 58743.7501 DIHED = 77358.8177 1-4 NB = 25622.3705 1-4 EEL = 341022.2487 VDWAALS = 217636.3693 EELEC = -2802356.8187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 70469.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526966.7098 EKtot = 532915.7640 EPtot = -2059882.4738 BOND = 21812.1126 ANGLE = 58579.1915 DIHED = 77325.2138 1-4 NB = 25709.0980 1-4 EEL = 341074.5646 VDWAALS = 217410.4756 EELEC = -2801793.1298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 70470.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526967.6671 EKtot = 532830.8318 EPtot = -2059798.4989 BOND = 22285.9157 ANGLE = 58499.9323 DIHED = 77425.0482 1-4 NB = 25542.5619 1-4 EEL = 340904.2144 VDWAALS = 216589.3840 EELEC = -2801045.5555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 70471.000 TEMP(K) = 347.87 PRESS = 0.0 Etot = -1526970.4423 EKtot = 532144.5938 EPtot = -2059115.0361 BOND = 22023.6424 ANGLE = 58762.4029 DIHED = 77504.0264 1-4 NB = 25615.1204 1-4 EEL = 340767.4037 VDWAALS = 216203.1709 EELEC = -2799990.8027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 70472.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526972.3303 EKtot = 533282.5400 EPtot = -2060254.8704 BOND = 22245.5485 ANGLE = 58246.7761 DIHED = 77352.2202 1-4 NB = 25766.4758 1-4 EEL = 341508.3081 VDWAALS = 217151.3870 EELEC = -2802525.5860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 70473.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526968.1939 EKtot = 533122.0781 EPtot = -2060090.2721 BOND = 22051.8119 ANGLE = 58417.3227 DIHED = 77351.0763 1-4 NB = 25726.9921 1-4 EEL = 341397.1818 VDWAALS = 216979.7010 EELEC = -2802014.3578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 70474.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526970.8290 EKtot = 533183.0452 EPtot = -2060153.8742 BOND = 22134.4583 ANGLE = 58319.5576 DIHED = 77506.3484 1-4 NB = 25751.2186 1-4 EEL = 341102.0539 VDWAALS = 217912.1716 EELEC = -2802879.6826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 70475.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526966.4596 EKtot = 533668.6240 EPtot = -2060635.0836 BOND = 22130.1557 ANGLE = 58614.1003 DIHED = 77445.1186 1-4 NB = 25705.6289 1-4 EEL = 341035.7204 VDWAALS = 217645.1031 EELEC = -2803210.9106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 70476.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526973.9887 EKtot = 533589.4592 EPtot = -2060563.4479 BOND = 21965.1501 ANGLE = 58441.7522 DIHED = 77403.7391 1-4 NB = 25648.9844 1-4 EEL = 340963.8715 VDWAALS = 216725.3540 EELEC = -2801712.2992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 70477.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526968.2717 EKtot = 532731.8320 EPtot = -2059700.1037 BOND = 21985.6787 ANGLE = 58573.7514 DIHED = 77386.4085 1-4 NB = 25724.5958 1-4 EEL = 341092.8556 VDWAALS = 216162.5519 EELEC = -2800625.9456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 70478.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526974.4096 EKtot = 533243.7189 EPtot = -2060218.1285 BOND = 21832.6616 ANGLE = 58412.2153 DIHED = 77417.0280 1-4 NB = 25735.1849 1-4 EEL = 341073.6869 VDWAALS = 216781.5769 EELEC = -2801470.4821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 70479.000 TEMP(K) = 349.14 PRESS = 0.0 Etot = -1526976.6815 EKtot = 534095.4287 EPtot = -2061072.1102 BOND = 21897.3005 ANGLE = 58295.8133 DIHED = 77451.1620 1-4 NB = 25641.9831 1-4 EEL = 341016.9582 VDWAALS = 217521.4239 EELEC = -2802896.7513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 70480.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526974.3864 EKtot = 533241.6607 EPtot = -2060216.0471 BOND = 21987.1250 ANGLE = 58568.2908 DIHED = 77309.0555 1-4 NB = 25660.8408 1-4 EEL = 341107.6633 VDWAALS = 216592.7209 EELEC = -2801441.7434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 70481.000 TEMP(K) = 347.65 PRESS = 0.0 Etot = -1526966.9292 EKtot = 531810.1614 EPtot = -2058777.0906 BOND = 22031.9388 ANGLE = 58519.5188 DIHED = 77497.1985 1-4 NB = 25581.9565 1-4 EEL = 341213.0618 VDWAALS = 217875.1912 EELEC = -2801495.9563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 70482.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526961.8467 EKtot = 532618.0324 EPtot = -2059579.8791 BOND = 22283.3868 ANGLE = 58644.4772 DIHED = 77311.5610 1-4 NB = 25620.0035 1-4 EEL = 340836.4654 VDWAALS = 217469.2044 EELEC = -2801744.9775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 70483.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526967.3823 EKtot = 532533.0691 EPtot = -2059500.4514 BOND = 21993.9839 ANGLE = 58528.4389 DIHED = 77468.6630 1-4 NB = 25698.4248 1-4 EEL = 341144.4081 VDWAALS = 217078.5708 EELEC = -2801412.9408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 70484.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526972.7079 EKtot = 533140.6356 EPtot = -2060113.3436 BOND = 22121.5750 ANGLE = 58294.5813 DIHED = 77346.9686 1-4 NB = 25577.4518 1-4 EEL = 341135.2386 VDWAALS = 217234.7310 EELEC = -2801823.8898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 70485.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526967.0539 EKtot = 533452.0998 EPtot = -2060419.1537 BOND = 22276.8829 ANGLE = 58565.5484 DIHED = 77363.0021 1-4 NB = 25620.3735 1-4 EEL = 340955.0190 VDWAALS = 217508.1230 EELEC = -2802708.1027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 70486.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526961.9708 EKtot = 532661.3783 EPtot = -2059623.3491 BOND = 22008.4632 ANGLE = 58516.5374 DIHED = 77416.4914 1-4 NB = 25691.3921 1-4 EEL = 341221.8416 VDWAALS = 218344.3371 EELEC = -2802822.4119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 70487.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526972.3711 EKtot = 533274.1789 EPtot = -2060246.5500 BOND = 21997.9947 ANGLE = 58626.6878 DIHED = 77436.4671 1-4 NB = 25701.8746 1-4 EEL = 340916.4895 VDWAALS = 217606.2896 EELEC = -2802532.3534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 70488.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526964.6782 EKtot = 532771.0640 EPtot = -2059735.7422 BOND = 22043.0864 ANGLE = 58554.9099 DIHED = 77387.4251 1-4 NB = 25730.8523 1-4 EEL = 340973.1131 VDWAALS = 217696.7111 EELEC = -2802121.8401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 70489.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526963.8776 EKtot = 533056.4420 EPtot = -2060020.3196 BOND = 22085.8821 ANGLE = 58504.4890 DIHED = 77578.2468 1-4 NB = 25602.6274 1-4 EEL = 340959.8542 VDWAALS = 216966.4006 EELEC = -2801717.8198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 70490.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526962.6514 EKtot = 532842.1162 EPtot = -2059804.7677 BOND = 22068.1656 ANGLE = 58333.1470 DIHED = 77524.6952 1-4 NB = 25759.7882 1-4 EEL = 341016.9491 VDWAALS = 216921.8870 EELEC = -2801429.3999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 70491.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526966.9069 EKtot = 532302.0258 EPtot = -2059268.9327 BOND = 22094.8490 ANGLE = 58424.5262 DIHED = 77481.6233 1-4 NB = 25694.4641 1-4 EEL = 341113.6894 VDWAALS = 216728.5189 EELEC = -2800806.6036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 70492.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526969.6877 EKtot = 533791.8578 EPtot = -2060761.5455 BOND = 22002.4578 ANGLE = 58124.9877 DIHED = 77585.4253 1-4 NB = 25608.1380 1-4 EEL = 340988.9576 VDWAALS = 217189.0537 EELEC = -2802260.5655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 70493.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526968.9082 EKtot = 532801.8827 EPtot = -2059770.7909 BOND = 21772.9120 ANGLE = 58370.0243 DIHED = 77625.9900 1-4 NB = 25667.9578 1-4 EEL = 341228.7872 VDWAALS = 217392.1442 EELEC = -2801828.6064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 70494.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526967.9519 EKtot = 532457.5501 EPtot = -2059425.5020 BOND = 22253.2729 ANGLE = 58279.3994 DIHED = 77583.6483 1-4 NB = 25744.2134 1-4 EEL = 340915.5199 VDWAALS = 216935.2172 EELEC = -2801136.7730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 70495.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526969.7922 EKtot = 533334.0245 EPtot = -2060303.8167 BOND = 22116.5595 ANGLE = 58501.8333 DIHED = 77459.5312 1-4 NB = 25689.6072 1-4 EEL = 340957.2990 VDWAALS = 217329.1527 EELEC = -2802357.7996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 70496.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526970.7781 EKtot = 532369.3780 EPtot = -2059340.1561 BOND = 22152.4331 ANGLE = 58222.5121 DIHED = 77300.6471 1-4 NB = 25713.7387 1-4 EEL = 340991.6912 VDWAALS = 217573.5310 EELEC = -2801294.7093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 70497.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526968.2314 EKtot = 532616.4681 EPtot = -2059584.6995 BOND = 22161.6160 ANGLE = 58555.0406 DIHED = 77398.7370 1-4 NB = 25572.7514 1-4 EEL = 340988.2383 VDWAALS = 216460.8517 EELEC = -2800721.9346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 70498.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526970.6567 EKtot = 532734.0814 EPtot = -2059704.7381 BOND = 22162.7733 ANGLE = 58300.7936 DIHED = 77681.5390 1-4 NB = 25608.7561 1-4 EEL = 340814.7972 VDWAALS = 216599.9298 EELEC = -2800873.3271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 70499.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526971.2939 EKtot = 532954.6164 EPtot = -2059925.9103 BOND = 22153.0577 ANGLE = 58204.7552 DIHED = 77382.0351 1-4 NB = 25646.7970 1-4 EEL = 341229.0201 VDWAALS = 216682.1285 EELEC = -2801223.7038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 70500.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526973.0631 EKtot = 532490.5672 EPtot = -2059463.6303 BOND = 22104.8838 ANGLE = 58296.1753 DIHED = 77379.0893 1-4 NB = 25690.4747 1-4 EEL = 341013.7331 VDWAALS = 216934.4864 EELEC = -2800882.4728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 70501.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526971.2909 EKtot = 532921.4841 EPtot = -2059892.7749 BOND = 22022.8600 ANGLE = 58362.6725 DIHED = 77413.4061 1-4 NB = 25737.7773 1-4 EEL = 340879.9236 VDWAALS = 217861.2794 EELEC = -2802170.6940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4444E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 70502.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526973.7668 EKtot = 532562.6959 EPtot = -2059536.4627 BOND = 21995.9347 ANGLE = 58690.2850 DIHED = 77341.8774 1-4 NB = 25733.1945 1-4 EEL = 341343.1966 VDWAALS = 216934.6452 EELEC = -2801575.5960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 70503.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526968.9863 EKtot = 533001.6905 EPtot = -2059970.6768 BOND = 21996.7359 ANGLE = 58292.1490 DIHED = 77319.0880 1-4 NB = 25667.8489 1-4 EEL = 340881.0772 VDWAALS = 218006.1622 EELEC = -2802133.7379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 70504.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526971.1443 EKtot = 532832.4183 EPtot = -2059803.5626 BOND = 21784.6186 ANGLE = 58638.2114 DIHED = 77342.5670 1-4 NB = 25629.8694 1-4 EEL = 341148.3182 VDWAALS = 216846.6463 EELEC = -2801193.7936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 70505.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526967.5597 EKtot = 532795.6711 EPtot = -2059763.2308 BOND = 22152.3164 ANGLE = 58565.1175 DIHED = 77333.9340 1-4 NB = 25770.0694 1-4 EEL = 341071.7875 VDWAALS = 217416.0080 EELEC = -2802072.4635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 70506.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526959.5446 EKtot = 532439.2168 EPtot = -2059398.7614 BOND = 22261.6261 ANGLE = 58641.0390 DIHED = 77350.6317 1-4 NB = 25637.6573 1-4 EEL = 340898.5783 VDWAALS = 216069.8395 EELEC = -2800258.1332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 70507.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526969.6052 EKtot = 532818.0596 EPtot = -2059787.6649 BOND = 22057.7474 ANGLE = 58545.4092 DIHED = 77368.0308 1-4 NB = 25789.7991 1-4 EEL = 341266.8061 VDWAALS = 217404.1890 EELEC = -2802219.6464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 70508.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526965.8744 EKtot = 532902.3615 EPtot = -2059868.2359 BOND = 22034.8944 ANGLE = 58598.7757 DIHED = 77319.6307 1-4 NB = 25667.3324 1-4 EEL = 341282.5788 VDWAALS = 217281.2141 EELEC = -2802052.6620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 70509.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526961.8822 EKtot = 532307.7420 EPtot = -2059269.6242 BOND = 22030.1034 ANGLE = 58515.9840 DIHED = 77428.6911 1-4 NB = 25662.6125 1-4 EEL = 340794.4061 VDWAALS = 216822.0262 EELEC = -2800523.4475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 70510.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526965.5921 EKtot = 532867.6236 EPtot = -2059833.2157 BOND = 22084.7902 ANGLE = 58283.1604 DIHED = 77381.4990 1-4 NB = 25556.8975 1-4 EEL = 341043.1123 VDWAALS = 216947.0151 EELEC = -2801129.6901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 70511.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526968.9437 EKtot = 532195.2753 EPtot = -2059164.2190 BOND = 22060.1110 ANGLE = 58538.4748 DIHED = 77458.0813 1-4 NB = 25633.3143 1-4 EEL = 341448.8771 VDWAALS = 216703.4703 EELEC = -2801006.5479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 70512.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526968.0213 EKtot = 532512.2420 EPtot = -2059480.2634 BOND = 22110.9777 ANGLE = 58560.6652 DIHED = 77508.3659 1-4 NB = 25622.0753 1-4 EEL = 341140.9942 VDWAALS = 217867.3765 EELEC = -2802290.7180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 70513.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526971.6274 EKtot = 532879.4999 EPtot = -2059851.1274 BOND = 21862.7811 ANGLE = 58497.0538 DIHED = 77251.6639 1-4 NB = 25758.6982 1-4 EEL = 341227.6162 VDWAALS = 216552.3415 EELEC = -2801001.2822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 70514.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526967.2708 EKtot = 533132.0267 EPtot = -2060099.2975 BOND = 21996.9595 ANGLE = 58786.1066 DIHED = 77602.6965 1-4 NB = 25688.6616 1-4 EEL = 340833.5162 VDWAALS = 217504.7783 EELEC = -2802512.0163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 70515.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526970.7966 EKtot = 533153.5889 EPtot = -2060124.3855 BOND = 22094.1069 ANGLE = 58377.1406 DIHED = 77516.7011 1-4 NB = 25688.0478 1-4 EEL = 341008.8561 VDWAALS = 217055.2894 EELEC = -2801864.5275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 70516.000 TEMP(K) = 348.99 PRESS = 0.0 Etot = -1526973.1624 EKtot = 533857.8008 EPtot = -2060830.9632 BOND = 22262.6654 ANGLE = 58345.4320 DIHED = 77281.9404 1-4 NB = 25678.3284 1-4 EEL = 341210.3090 VDWAALS = 218274.0451 EELEC = -2803883.6834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 70517.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1526963.7481 EKtot = 532100.1290 EPtot = -2059063.8771 BOND = 22033.2247 ANGLE = 58709.8592 DIHED = 77468.9116 1-4 NB = 25750.4221 1-4 EEL = 341149.8816 VDWAALS = 217157.2152 EELEC = -2801333.3915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 70518.000 TEMP(K) = 349.05 PRESS = 0.0 Etot = -1526967.4183 EKtot = 533949.2337 EPtot = -2060916.6520 BOND = 21734.6442 ANGLE = 58562.4285 DIHED = 77406.6063 1-4 NB = 25702.8791 1-4 EEL = 341172.2716 VDWAALS = 218446.9950 EELEC = -2803942.4768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 70519.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526966.4669 EKtot = 533534.2010 EPtot = -2060500.6678 BOND = 21827.2323 ANGLE = 58511.0747 DIHED = 77364.0321 1-4 NB = 25806.7281 1-4 EEL = 340909.7102 VDWAALS = 216493.4232 EELEC = -2801412.8684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 70520.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526967.5565 EKtot = 532880.0769 EPtot = -2059847.6334 BOND = 22154.8646 ANGLE = 58359.3182 DIHED = 77468.3466 1-4 NB = 25576.3654 1-4 EEL = 341293.7619 VDWAALS = 216922.1940 EELEC = -2801622.4840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 70521.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526961.3209 EKtot = 532933.5310 EPtot = -2059894.8519 BOND = 22176.5305 ANGLE = 58720.8904 DIHED = 77490.8669 1-4 NB = 25580.6008 1-4 EEL = 340887.4178 VDWAALS = 217393.5570 EELEC = -2802144.7154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 70522.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526961.0983 EKtot = 532752.1337 EPtot = -2059713.2320 BOND = 22042.8787 ANGLE = 58622.3052 DIHED = 77371.0955 1-4 NB = 25631.7022 1-4 EEL = 341347.6736 VDWAALS = 218080.3782 EELEC = -2802809.2654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 70523.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526962.2756 EKtot = 532191.7370 EPtot = -2059154.0126 BOND = 22011.4396 ANGLE = 58675.9505 DIHED = 77282.4934 1-4 NB = 25665.5119 1-4 EEL = 341016.7268 VDWAALS = 217696.2381 EELEC = -2801502.3730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 70524.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526964.6104 EKtot = 532325.6924 EPtot = -2059290.3029 BOND = 22131.9594 ANGLE = 58842.7149 DIHED = 77283.9679 1-4 NB = 25625.9275 1-4 EEL = 340966.3342 VDWAALS = 217162.5392 EELEC = -2801303.7460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 70525.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526977.5558 EKtot = 533229.4829 EPtot = -2060207.0387 BOND = 22302.1181 ANGLE = 58270.1930 DIHED = 77409.5673 1-4 NB = 25750.4100 1-4 EEL = 340881.2366 VDWAALS = 217505.9936 EELEC = -2802326.5573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 70526.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526964.7535 EKtot = 532406.4204 EPtot = -2059371.1739 BOND = 22229.6618 ANGLE = 58587.1043 DIHED = 77476.8070 1-4 NB = 25610.2657 1-4 EEL = 340634.0298 VDWAALS = 217327.4661 EELEC = -2801236.5086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 70527.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526970.3761 EKtot = 533590.0928 EPtot = -2060560.4689 BOND = 22083.6109 ANGLE = 58384.7643 DIHED = 77418.5491 1-4 NB = 25658.5472 1-4 EEL = 341099.7214 VDWAALS = 217779.0440 EELEC = -2802984.7059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 70528.000 TEMP(K) = 347.69 PRESS = 0.0 Etot = -1526965.1306 EKtot = 531868.9019 EPtot = -2058834.0325 BOND = 22009.9665 ANGLE = 58717.8103 DIHED = 77470.2672 1-4 NB = 25692.8691 1-4 EEL = 341154.9265 VDWAALS = 217184.5075 EELEC = -2801064.3795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 70529.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526967.6682 EKtot = 533428.4057 EPtot = -2060396.0739 BOND = 22162.6853 ANGLE = 58725.0437 DIHED = 77407.4179 1-4 NB = 25632.4534 1-4 EEL = 340694.0614 VDWAALS = 218315.7934 EELEC = -2803333.5290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 70530.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526962.5696 EKtot = 533220.1290 EPtot = -2060182.6985 BOND = 22138.5582 ANGLE = 58313.3167 DIHED = 77330.7018 1-4 NB = 25514.6899 1-4 EEL = 340736.9168 VDWAALS = 216641.3262 EELEC = -2800858.2082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 70531.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526965.7858 EKtot = 533426.0790 EPtot = -2060391.8649 BOND = 21993.4739 ANGLE = 58660.7200 DIHED = 77276.1942 1-4 NB = 25615.2283 1-4 EEL = 341163.7555 VDWAALS = 216520.8520 EELEC = -2801622.0887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 70532.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526971.2076 EKtot = 532878.1918 EPtot = -2059849.3994 BOND = 22072.1848 ANGLE = 58490.9093 DIHED = 77317.7799 1-4 NB = 25607.7816 1-4 EEL = 340973.6370 VDWAALS = 217589.3221 EELEC = -2801901.0140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 70533.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526965.7858 EKtot = 532959.2602 EPtot = -2059925.0460 BOND = 22126.8484 ANGLE = 58618.8264 DIHED = 77296.9811 1-4 NB = 25555.3966 1-4 EEL = 341101.8897 VDWAALS = 217979.6320 EELEC = -2802604.6201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 70534.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526968.7201 EKtot = 533317.6474 EPtot = -2060286.3676 BOND = 21962.1075 ANGLE = 58644.0538 DIHED = 77358.7442 1-4 NB = 25587.1947 1-4 EEL = 340841.7487 VDWAALS = 215158.0518 EELEC = -2799838.2683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 70535.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526970.5669 EKtot = 533293.3396 EPtot = -2060263.9064 BOND = 22099.0087 ANGLE = 58894.5695 DIHED = 77419.6103 1-4 NB = 25633.2357 1-4 EEL = 340856.3237 VDWAALS = 216789.9547 EELEC = -2801956.6090 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) = 70536.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526970.7660 EKtot = 532925.1441 EPtot = -2059895.9101 BOND = 21882.0441 ANGLE = 58731.5884 DIHED = 77461.8121 1-4 NB = 25684.5750 1-4 EEL = 340888.4023 VDWAALS = 217212.9922 EELEC = -2801757.3242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 70537.000 TEMP(K) = 347.78 PRESS = 0.0 Etot = -1526964.7752 EKtot = 532001.8959 EPtot = -2058966.6712 BOND = 22064.3313 ANGLE = 58755.1659 DIHED = 77668.3078 1-4 NB = 25767.4680 1-4 EEL = 341164.4382 VDWAALS = 217885.8079 EELEC = -2802272.1902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 70538.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526971.5134 EKtot = 533505.2500 EPtot = -2060476.7634 BOND = 22062.3416 ANGLE = 58160.9804 DIHED = 77451.4113 1-4 NB = 25624.5399 1-4 EEL = 340639.5956 VDWAALS = 219296.7671 EELEC = -2803712.3993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 70539.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526968.8390 EKtot = 532656.8450 EPtot = -2059625.6840 BOND = 22089.7141 ANGLE = 58168.1364 DIHED = 77426.4512 1-4 NB = 25862.5418 1-4 EEL = 341237.8135 VDWAALS = 217076.3125 EELEC = -2801486.6534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 70540.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526967.3218 EKtot = 532441.5985 EPtot = -2059408.9202 BOND = 22110.4203 ANGLE = 58835.6718 DIHED = 77606.2050 1-4 NB = 25571.2077 1-4 EEL = 340935.7431 VDWAALS = 217362.3083 EELEC = -2801830.4765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 70541.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526963.0805 EKtot = 532853.2426 EPtot = -2059816.3231 BOND = 21971.4721 ANGLE = 58669.2358 DIHED = 77512.4377 1-4 NB = 25634.7253 1-4 EEL = 340688.2292 VDWAALS = 217001.6782 EELEC = -2801294.1014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 70542.000 TEMP(K) = 347.70 PRESS = 0.0 Etot = -1526963.0611 EKtot = 531884.7590 EPtot = -2058847.8201 BOND = 22235.5091 ANGLE = 58635.2783 DIHED = 77446.5003 1-4 NB = 25673.1929 1-4 EEL = 340959.7559 VDWAALS = 218414.0091 EELEC = -2802212.0657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 70543.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526970.6732 EKtot = 532972.0095 EPtot = -2059942.6827 BOND = 21971.1371 ANGLE = 58219.3784 DIHED = 77520.9483 1-4 NB = 25728.8632 1-4 EEL = 341197.2307 VDWAALS = 216022.8577 EELEC = -2800603.0980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 70544.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526968.7279 EKtot = 532458.5601 EPtot = -2059427.2880 BOND = 21836.9309 ANGLE = 58630.0977 DIHED = 77267.7436 1-4 NB = 25687.3365 1-4 EEL = 340932.8932 VDWAALS = 217597.5069 EELEC = -2801379.7969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 70545.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526966.7872 EKtot = 532982.2858 EPtot = -2059949.0730 BOND = 22007.0417 ANGLE = 58626.3603 DIHED = 77598.0928 1-4 NB = 25748.5037 1-4 EEL = 341164.6954 VDWAALS = 217045.5057 EELEC = -2802139.2727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 70546.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526957.1499 EKtot = 533199.0614 EPtot = -2060156.2114 BOND = 22052.2032 ANGLE = 58607.8958 DIHED = 77473.2882 1-4 NB = 25684.1558 1-4 EEL = 341157.2569 VDWAALS = 216840.5028 EELEC = -2801971.5142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 70547.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1526959.6838 EKtot = 532129.0898 EPtot = -2059088.7736 BOND = 22033.8145 ANGLE = 58912.1393 DIHED = 77421.6218 1-4 NB = 25741.8666 1-4 EEL = 340931.7270 VDWAALS = 216805.1310 EELEC = -2800935.0738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 70548.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526968.3842 EKtot = 533334.7919 EPtot = -2060303.1760 BOND = 22211.7003 ANGLE = 58185.8929 DIHED = 77155.7518 1-4 NB = 25610.3412 1-4 EEL = 341096.5129 VDWAALS = 216539.0684 EELEC = -2801102.4436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 70549.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526968.4931 EKtot = 533027.3426 EPtot = -2059995.8356 BOND = 21978.5905 ANGLE = 58600.4540 DIHED = 77289.4087 1-4 NB = 25699.8796 1-4 EEL = 340936.2370 VDWAALS = 217504.0253 EELEC = -2802004.4308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 70550.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526966.0202 EKtot = 532494.2921 EPtot = -2059460.3122 BOND = 22159.0083 ANGLE = 58878.7541 DIHED = 77399.9351 1-4 NB = 25760.4226 1-4 EEL = 340866.8134 VDWAALS = 215509.2870 EELEC = -2800034.5327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 70551.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526968.5287 EKtot = 532664.3803 EPtot = -2059632.9089 BOND = 22275.0106 ANGLE = 58653.3084 DIHED = 77330.4628 1-4 NB = 25563.0384 1-4 EEL = 341241.3685 VDWAALS = 217347.5098 EELEC = -2802043.6074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 70552.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526966.5960 EKtot = 533064.1046 EPtot = -2060030.7006 BOND = 22038.2970 ANGLE = 58667.6010 DIHED = 77293.4707 1-4 NB = 25738.9823 1-4 EEL = 341171.3953 VDWAALS = 216139.9705 EELEC = -2801080.4174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 70553.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526965.4089 EKtot = 532994.0156 EPtot = -2059959.4245 BOND = 22066.7815 ANGLE = 58755.5185 DIHED = 77548.7347 1-4 NB = 25618.4997 1-4 EEL = 340885.2390 VDWAALS = 217250.5987 EELEC = -2802084.7966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 70554.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1526962.4581 EKtot = 532248.9527 EPtot = -2059211.4108 BOND = 22002.5046 ANGLE = 58792.5420 DIHED = 77418.9694 1-4 NB = 25680.4484 1-4 EEL = 341034.5599 VDWAALS = 217666.6474 EELEC = -2801807.0825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 70555.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526969.1547 EKtot = 533357.2454 EPtot = -2060326.4001 BOND = 22135.5403 ANGLE = 58402.1242 DIHED = 77355.7206 1-4 NB = 25774.4606 1-4 EEL = 341251.0552 VDWAALS = 216800.3326 EELEC = -2802045.6335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 70556.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526971.2759 EKtot = 533413.8051 EPtot = -2060385.0810 BOND = 21995.2316 ANGLE = 58925.3310 DIHED = 77331.7453 1-4 NB = 25736.5082 1-4 EEL = 341103.3141 VDWAALS = 216833.3534 EELEC = -2802310.5646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 70557.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526962.1369 EKtot = 532373.6525 EPtot = -2059335.7894 BOND = 22187.8682 ANGLE = 58778.7122 DIHED = 77367.7173 1-4 NB = 25698.6112 1-4 EEL = 341081.9236 VDWAALS = 216868.8893 EELEC = -2801319.5112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 70558.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526967.9724 EKtot = 532967.3222 EPtot = -2059935.2946 BOND = 22290.8015 ANGLE = 58616.0830 DIHED = 77305.6536 1-4 NB = 25702.7809 1-4 EEL = 340906.0546 VDWAALS = 217145.3118 EELEC = -2801901.9800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 70559.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526966.7995 EKtot = 533098.9705 EPtot = -2060065.7699 BOND = 22041.6984 ANGLE = 58611.6048 DIHED = 77421.9844 1-4 NB = 25638.8031 1-4 EEL = 341230.9569 VDWAALS = 217934.9323 EELEC = -2802945.7498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 70560.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526967.7382 EKtot = 533222.6040 EPtot = -2060190.3422 BOND = 21968.9589 ANGLE = 58535.0243 DIHED = 77422.2314 1-4 NB = 25659.9047 1-4 EEL = 341044.1375 VDWAALS = 217865.8458 EELEC = -2802686.4447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 70561.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526966.0785 EKtot = 532409.1228 EPtot = -2059375.2013 BOND = 22219.3546 ANGLE = 58819.0030 DIHED = 77406.1385 1-4 NB = 25560.2474 1-4 EEL = 340941.8765 VDWAALS = 216006.1643 EELEC = -2800327.9856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 70562.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526968.3477 EKtot = 533503.1071 EPtot = -2060471.4548 BOND = 22086.8026 ANGLE = 58430.8090 DIHED = 77233.3527 1-4 NB = 25640.1019 1-4 EEL = 341074.7420 VDWAALS = 216694.7515 EELEC = -2801632.0145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 70563.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526969.2982 EKtot = 533362.4510 EPtot = -2060331.7492 BOND = 22032.3286 ANGLE = 58507.5191 DIHED = 77347.9411 1-4 NB = 25710.0319 1-4 EEL = 340926.3441 VDWAALS = 219285.0149 EELEC = -2804140.9288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 70564.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526967.0887 EKtot = 532686.4681 EPtot = -2059653.5568 BOND = 22191.3963 ANGLE = 58421.9599 DIHED = 77372.5638 1-4 NB = 25687.8839 1-4 EEL = 340940.9284 VDWAALS = 217632.5468 EELEC = -2801900.8359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 70565.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526968.7135 EKtot = 533697.9781 EPtot = -2060666.6916 BOND = 21989.0472 ANGLE = 58607.4856 DIHED = 77413.5721 1-4 NB = 25726.8969 1-4 EEL = 341177.3515 VDWAALS = 218520.0421 EELEC = -2804101.0870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 70566.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526962.2942 EKtot = 533122.6639 EPtot = -2060084.9581 BOND = 22111.9900 ANGLE = 58542.3903 DIHED = 77257.9532 1-4 NB = 25588.8497 1-4 EEL = 341079.0025 VDWAALS = 216379.3579 EELEC = -2801044.5017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 70567.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526968.1366 EKtot = 533437.3907 EPtot = -2060405.5273 BOND = 22004.5134 ANGLE = 58532.0160 DIHED = 77261.7318 1-4 NB = 25644.1973 1-4 EEL = 341191.5274 VDWAALS = 217912.7913 EELEC = -2802952.3045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 70568.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526969.4147 EKtot = 533408.9603 EPtot = -2060378.3751 BOND = 22284.5901 ANGLE = 58514.4489 DIHED = 77163.0816 1-4 NB = 25746.8058 1-4 EEL = 341402.9039 VDWAALS = 216634.0063 EELEC = -2802124.2116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 70569.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526969.3202 EKtot = 533204.9513 EPtot = -2060174.2715 BOND = 21852.8323 ANGLE = 58516.8706 DIHED = 77503.3413 1-4 NB = 25675.1719 1-4 EEL = 341331.4107 VDWAALS = 217771.5120 EELEC = -2802825.4103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 70570.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526962.8220 EKtot = 532845.9413 EPtot = -2059808.7633 BOND = 22207.0310 ANGLE = 58433.5913 DIHED = 77365.8001 1-4 NB = 25624.7498 1-4 EEL = 341383.7074 VDWAALS = 217489.9250 EELEC = -2802313.5680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 70571.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526962.3850 EKtot = 532473.8741 EPtot = -2059436.2591 BOND = 22098.2746 ANGLE = 58526.9267 DIHED = 77273.3819 1-4 NB = 25584.8256 1-4 EEL = 341081.9858 VDWAALS = 216241.1516 EELEC = -2800242.8052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 70572.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526966.8745 EKtot = 532461.8295 EPtot = -2059428.7040 BOND = 22059.3011 ANGLE = 58580.9106 DIHED = 77388.9457 1-4 NB = 25572.4636 1-4 EEL = 340804.9983 VDWAALS = 216668.3216 EELEC = -2800503.6449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 70573.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526969.8426 EKtot = 533170.5608 EPtot = -2060140.4034 BOND = 21938.9042 ANGLE = 58740.2719 DIHED = 77229.7371 1-4 NB = 25655.1051 1-4 EEL = 341051.6100 VDWAALS = 216424.3754 EELEC = -2801180.4072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 70574.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526961.3171 EKtot = 533254.8782 EPtot = -2060216.1953 BOND = 22020.8929 ANGLE = 58609.6459 DIHED = 77453.7167 1-4 NB = 25725.9587 1-4 EEL = 341212.2129 VDWAALS = 217230.9009 EELEC = -2802469.5232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 70575.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526967.2098 EKtot = 532712.8914 EPtot = -2059680.1012 BOND = 22122.4580 ANGLE = 58709.4095 DIHED = 77569.4102 1-4 NB = 25474.1631 1-4 EEL = 340759.1638 VDWAALS = 219515.1089 EELEC = -2803829.8147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 70576.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526970.6309 EKtot = 533243.5618 EPtot = -2060214.1927 BOND = 21817.9378 ANGLE = 58856.6104 DIHED = 77342.5343 1-4 NB = 25576.6406 1-4 EEL = 341275.0573 VDWAALS = 217393.1843 EELEC = -2802476.1574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 70577.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526969.2173 EKtot = 532711.7688 EPtot = -2059680.9860 BOND = 22040.7175 ANGLE = 58676.6422 DIHED = 77467.7073 1-4 NB = 25753.5612 1-4 EEL = 341090.7588 VDWAALS = 217034.5477 EELEC = -2801744.9208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 70578.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526963.9021 EKtot = 533345.0749 EPtot = -2060308.9770 BOND = 22056.9308 ANGLE = 58737.0124 DIHED = 77382.3073 1-4 NB = 25546.8091 1-4 EEL = 340913.2374 VDWAALS = 217306.9139 EELEC = -2802252.1879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 70579.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526968.9438 EKtot = 533651.2694 EPtot = -2060620.2132 BOND = 22053.9510 ANGLE = 58645.2724 DIHED = 77405.0457 1-4 NB = 25655.4596 1-4 EEL = 340970.1136 VDWAALS = 218339.0762 EELEC = -2803689.1316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 70580.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526963.1715 EKtot = 532819.2970 EPtot = -2059782.4685 BOND = 22247.8870 ANGLE = 58530.4776 DIHED = 77274.8452 1-4 NB = 25656.8769 1-4 EEL = 341236.5586 VDWAALS = 217481.5163 EELEC = -2802210.6301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 70581.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526973.4790 EKtot = 532663.6915 EPtot = -2059637.1705 BOND = 22129.3770 ANGLE = 58460.7534 DIHED = 77586.6318 1-4 NB = 25751.9981 1-4 EEL = 341013.2036 VDWAALS = 218807.4815 EELEC = -2803386.6159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 70582.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526962.4611 EKtot = 532865.2685 EPtot = -2059827.7296 BOND = 22174.6189 ANGLE = 58492.6120 DIHED = 77385.7720 1-4 NB = 25636.3900 1-4 EEL = 341246.6715 VDWAALS = 217013.8153 EELEC = -2801777.6094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 70583.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526961.6479 EKtot = 532546.9226 EPtot = -2059508.5705 BOND = 22083.5013 ANGLE = 58861.4649 DIHED = 77311.1910 1-4 NB = 25716.5634 1-4 EEL = 341445.5159 VDWAALS = 218157.3347 EELEC = -2803084.1417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 70584.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526959.0265 EKtot = 532342.8497 EPtot = -2059301.8762 BOND = 21875.0595 ANGLE = 58536.4048 DIHED = 77294.4015 1-4 NB = 25703.1839 1-4 EEL = 341495.0284 VDWAALS = 218027.5793 EELEC = -2802233.5336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 70585.000 TEMP(K) = 347.67 PRESS = 0.0 Etot = -1526957.9553 EKtot = 531847.4921 EPtot = -2058805.4474 BOND = 22047.4342 ANGLE = 58497.3901 DIHED = 77340.6132 1-4 NB = 25591.3820 1-4 EEL = 341100.9745 VDWAALS = 218247.7504 EELEC = -2801630.9918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 70586.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526966.4231 EKtot = 532783.8744 EPtot = -2059750.2975 BOND = 22183.1618 ANGLE = 58545.9493 DIHED = 77358.9688 1-4 NB = 25719.2711 1-4 EEL = 341042.3396 VDWAALS = 217284.1318 EELEC = -2801884.1200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 70587.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526974.2612 EKtot = 533385.7613 EPtot = -2060360.0225 BOND = 21973.6777 ANGLE = 58206.0860 DIHED = 77482.9357 1-4 NB = 25734.7967 1-4 EEL = 340846.5917 VDWAALS = 217393.6122 EELEC = -2801997.7224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 70588.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526968.2825 EKtot = 532488.7248 EPtot = -2059457.0073 BOND = 22053.7549 ANGLE = 58115.2744 DIHED = 77389.9328 1-4 NB = 25646.2106 1-4 EEL = 340893.5846 VDWAALS = 215724.8911 EELEC = -2799280.6558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 70589.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526974.3646 EKtot = 533631.0731 EPtot = -2060605.4376 BOND = 21883.6606 ANGLE = 58212.4745 DIHED = 77257.1079 1-4 NB = 25678.0526 1-4 EEL = 341090.4364 VDWAALS = 217159.5112 EELEC = -2801886.6809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 70590.000 TEMP(K) = 349.03 PRESS = 0.0 Etot = -1526972.6665 EKtot = 533925.1258 EPtot = -2060897.7923 BOND = 22082.0144 ANGLE = 58356.6880 DIHED = 77346.0548 1-4 NB = 25784.1311 1-4 EEL = 340919.1375 VDWAALS = 217266.7496 EELEC = -2802652.5677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 70591.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526972.5594 EKtot = 532955.2838 EPtot = -2059927.8432 BOND = 22085.8026 ANGLE = 58306.7198 DIHED = 77558.9720 1-4 NB = 25659.7663 1-4 EEL = 341342.6106 VDWAALS = 217810.8692 EELEC = -2802692.5837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 70592.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526970.5434 EKtot = 532353.8709 EPtot = -2059324.4143 BOND = 22077.7660 ANGLE = 58497.5443 DIHED = 77486.4091 1-4 NB = 25690.4742 1-4 EEL = 341084.4940 VDWAALS = 217342.7289 EELEC = -2801503.8308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 70593.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526971.6045 EKtot = 533438.8956 EPtot = -2060410.5001 BOND = 22049.4263 ANGLE = 58767.3218 DIHED = 77349.5062 1-4 NB = 25607.2962 1-4 EEL = 341138.5102 VDWAALS = 217110.1778 EELEC = -2802432.7385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 70594.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526977.3066 EKtot = 532751.9329 EPtot = -2059729.2395 BOND = 22138.4649 ANGLE = 58539.1963 DIHED = 77462.2378 1-4 NB = 25514.9544 1-4 EEL = 340936.0767 VDWAALS = 216643.0848 EELEC = -2800963.2543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 70595.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526970.3231 EKtot = 532757.4913 EPtot = -2059727.8144 BOND = 21845.9698 ANGLE = 58453.6522 DIHED = 77444.7317 1-4 NB = 25627.2639 1-4 EEL = 341200.1318 VDWAALS = 215823.4208 EELEC = -2800122.9846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 70596.000 TEMP(K) = 347.87 PRESS = 0.0 Etot = -1526964.3963 EKtot = 532143.7815 EPtot = -2059108.1778 BOND = 22135.7584 ANGLE = 58590.3907 DIHED = 77509.9982 1-4 NB = 25537.8860 1-4 EEL = 341009.6138 VDWAALS = 216416.0858 EELEC = -2800307.9107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 70597.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526965.1342 EKtot = 532857.6782 EPtot = -2059822.8124 BOND = 22249.0891 ANGLE = 58377.2886 DIHED = 77201.0659 1-4 NB = 25655.7129 1-4 EEL = 341263.4166 VDWAALS = 216424.2841 EELEC = -2800993.6696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 70598.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526963.2346 EKtot = 533109.9700 EPtot = -2060073.2047 BOND = 22105.8889 ANGLE = 58355.5366 DIHED = 77329.1486 1-4 NB = 25589.9614 1-4 EEL = 341162.4217 VDWAALS = 216888.3417 EELEC = -2801504.5036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 70599.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526965.1195 EKtot = 533141.1475 EPtot = -2060106.2670 BOND = 21858.2170 ANGLE = 58300.5935 DIHED = 77498.1070 1-4 NB = 25737.5821 1-4 EEL = 341057.9421 VDWAALS = 217700.6773 EELEC = -2802259.3860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 70600.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526971.1931 EKtot = 533713.5219 EPtot = -2060684.7150 BOND = 21920.9820 ANGLE = 58553.0407 DIHED = 77369.3202 1-4 NB = 25655.6268 1-4 EEL = 341160.7837 VDWAALS = 216626.8338 EELEC = -2801971.3023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 70601.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526968.0961 EKtot = 532858.0526 EPtot = -2059826.1487 BOND = 21960.2785 ANGLE = 58487.8907 DIHED = 77438.1534 1-4 NB = 25720.0123 1-4 EEL = 341152.5434 VDWAALS = 217838.7649 EELEC = -2802423.7919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 70602.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526962.7894 EKtot = 532182.3151 EPtot = -2059145.1045 BOND = 22124.2679 ANGLE = 58646.7616 DIHED = 77486.6834 1-4 NB = 25583.1447 1-4 EEL = 341187.2168 VDWAALS = 216279.9979 EELEC = -2800453.1769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 70603.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526974.0673 EKtot = 533216.0476 EPtot = -2060190.1150 BOND = 22148.5392 ANGLE = 58326.7952 DIHED = 77459.8901 1-4 NB = 25699.9128 1-4 EEL = 341076.2083 VDWAALS = 217685.8613 EELEC = -2802587.3220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 70604.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1526963.4799 EKtot = 532081.1012 EPtot = -2059044.5811 BOND = 22139.6707 ANGLE = 58493.9942 DIHED = 77233.6699 1-4 NB = 25600.0740 1-4 EEL = 340848.7774 VDWAALS = 216696.1056 EELEC = -2800056.8727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 70605.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526967.6876 EKtot = 532232.8861 EPtot = -2059200.5736 BOND = 22062.0404 ANGLE = 58030.7717 DIHED = 77299.2330 1-4 NB = 25827.8853 1-4 EEL = 341146.7316 VDWAALS = 217717.5566 EELEC = -2801284.7922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 70606.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1526965.3559 EKtot = 532206.8933 EPtot = -2059172.2493 BOND = 21869.4179 ANGLE = 58326.7627 DIHED = 77358.1071 1-4 NB = 25574.2930 1-4 EEL = 341105.9048 VDWAALS = 218188.8428 EELEC = -2801595.5775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 70607.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526965.5706 EKtot = 532598.3192 EPtot = -2059563.8898 BOND = 22052.4920 ANGLE = 58456.4778 DIHED = 77224.3695 1-4 NB = 25644.4209 1-4 EEL = 341088.6687 VDWAALS = 216718.7400 EELEC = -2800749.0588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 70608.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526966.0561 EKtot = 533472.3592 EPtot = -2060438.4153 BOND = 22010.7902 ANGLE = 58418.8599 DIHED = 77307.9379 1-4 NB = 25679.2956 1-4 EEL = 340989.1838 VDWAALS = 217482.7142 EELEC = -2802327.1969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 70609.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526968.2556 EKtot = 533432.0259 EPtot = -2060400.2815 BOND = 21824.8104 ANGLE = 58310.5003 DIHED = 77468.6164 1-4 NB = 25647.4093 1-4 EEL = 341200.9259 VDWAALS = 216688.1353 EELEC = -2801540.6791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 70610.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526968.2718 EKtot = 533648.5140 EPtot = -2060616.7857 BOND = 21969.2273 ANGLE = 58343.8464 DIHED = 77305.7455 1-4 NB = 25594.0883 1-4 EEL = 341283.3767 VDWAALS = 216489.3210 EELEC = -2801602.3908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 70611.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526972.5022 EKtot = 533164.1343 EPtot = -2060136.6365 BOND = 21943.8859 ANGLE = 58234.2684 DIHED = 77384.3860 1-4 NB = 25631.8931 1-4 EEL = 341247.4544 VDWAALS = 216457.7718 EELEC = -2801036.2962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 70612.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526963.6155 EKtot = 532346.8535 EPtot = -2059310.4690 BOND = 22000.0613 ANGLE = 58616.0570 DIHED = 77395.7486 1-4 NB = 25675.5488 1-4 EEL = 341174.7440 VDWAALS = 216408.7378 EELEC = -2800581.3667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 70613.000 TEMP(K) = 347.32 PRESS = 0.0 Etot = -1526959.7235 EKtot = 531310.6486 EPtot = -2058270.3721 BOND = 22085.0451 ANGLE = 58538.3420 DIHED = 77280.6412 1-4 NB = 25721.0602 1-4 EEL = 341276.0443 VDWAALS = 218107.7153 EELEC = -2801279.2202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 70614.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526970.8968 EKtot = 532559.3546 EPtot = -2059530.2514 BOND = 21956.8486 ANGLE = 58425.1316 DIHED = 77284.1871 1-4 NB = 25762.7412 1-4 EEL = 341243.9578 VDWAALS = 217350.8464 EELEC = -2801553.9641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 70615.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526962.2690 EKtot = 532564.6917 EPtot = -2059526.9607 BOND = 22102.0776 ANGLE = 58715.1654 DIHED = 77403.8200 1-4 NB = 25748.6942 1-4 EEL = 340906.3018 VDWAALS = 217798.6549 EELEC = -2802201.6747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 70616.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526967.8304 EKtot = 532893.0973 EPtot = -2059860.9277 BOND = 22017.3207 ANGLE = 58399.4720 DIHED = 77455.3750 1-4 NB = 25558.9262 1-4 EEL = 341079.8161 VDWAALS = 215216.9982 EELEC = -2799588.8360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 70617.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526963.7809 EKtot = 532794.2868 EPtot = -2059758.0677 BOND = 21999.5075 ANGLE = 58657.3693 DIHED = 77304.4617 1-4 NB = 25456.2860 1-4 EEL = 340694.0730 VDWAALS = 217673.0182 EELEC = -2801542.7833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 70618.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526968.2148 EKtot = 532800.4169 EPtot = -2059768.6317 BOND = 21891.1370 ANGLE = 58533.6364 DIHED = 77352.9280 1-4 NB = 25572.6502 1-4 EEL = 341120.9151 VDWAALS = 218257.7453 EELEC = -2802497.6438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 70619.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526966.1418 EKtot = 533610.5657 EPtot = -2060576.7075 BOND = 21926.1725 ANGLE = 58797.0011 DIHED = 77238.8632 1-4 NB = 25618.2033 1-4 EEL = 340890.4588 VDWAALS = 216444.0972 EELEC = -2801491.5037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 70620.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526968.1872 EKtot = 532630.4203 EPtot = -2059598.6075 BOND = 22089.2256 ANGLE = 58388.4346 DIHED = 77210.2682 1-4 NB = 25696.4837 1-4 EEL = 340928.5327 VDWAALS = 217398.6318 EELEC = -2801310.1841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 70621.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526964.3562 EKtot = 532625.7312 EPtot = -2059590.0873 BOND = 22095.2392 ANGLE = 58677.3687 DIHED = 77475.6391 1-4 NB = 25657.9394 1-4 EEL = 341197.8671 VDWAALS = 217120.3358 EELEC = -2801814.4766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 70622.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526961.0978 EKtot = 532743.7438 EPtot = -2059704.8416 BOND = 22116.6557 ANGLE = 58510.1076 DIHED = 77422.2149 1-4 NB = 25657.3575 1-4 EEL = 340908.3339 VDWAALS = 216990.4486 EELEC = -2801309.9597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 70623.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526964.3408 EKtot = 533804.4665 EPtot = -2060768.8073 BOND = 22098.7675 ANGLE = 58457.4795 DIHED = 77519.3875 1-4 NB = 25664.1757 1-4 EEL = 341158.2736 VDWAALS = 216872.9610 EELEC = -2802539.8521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 70624.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526965.4965 EKtot = 532895.8522 EPtot = -2059861.3487 BOND = 21900.3596 ANGLE = 58767.8955 DIHED = 77339.6886 1-4 NB = 25846.7767 1-4 EEL = 341376.0122 VDWAALS = 217677.8699 EELEC = -2802769.9513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 70625.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526974.2751 EKtot = 532738.5961 EPtot = -2059712.8712 BOND = 21846.0863 ANGLE = 58827.6769 DIHED = 77415.3125 1-4 NB = 25788.5269 1-4 EEL = 340991.9915 VDWAALS = 216371.2221 EELEC = -2800953.6875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 70626.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526973.1820 EKtot = 533618.3601 EPtot = -2060591.5422 BOND = 22152.1499 ANGLE = 58884.5422 DIHED = 77246.9615 1-4 NB = 25685.3232 1-4 EEL = 341227.2561 VDWAALS = 218472.4115 EELEC = -2804260.1865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 70627.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1526968.6423 EKtot = 533761.9944 EPtot = -2060730.6366 BOND = 21633.9557 ANGLE = 58730.7499 DIHED = 77505.3633 1-4 NB = 25611.3791 1-4 EEL = 341187.5932 VDWAALS = 217194.6919 EELEC = -2802594.3696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 70628.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526967.9639 EKtot = 533357.0679 EPtot = -2060325.0317 BOND = 22198.2962 ANGLE = 58318.8415 DIHED = 77248.4526 1-4 NB = 25712.4514 1-4 EEL = 341556.5012 VDWAALS = 216328.7814 EELEC = -2801688.3560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 70629.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526965.1467 EKtot = 533164.4676 EPtot = -2060129.6143 BOND = 22138.0361 ANGLE = 58601.2811 DIHED = 77377.7772 1-4 NB = 25609.1615 1-4 EEL = 340960.0309 VDWAALS = 216506.3849 EELEC = -2801322.2860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 70630.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526956.5404 EKtot = 533215.4692 EPtot = -2060172.0096 BOND = 22274.6949 ANGLE = 58690.1287 DIHED = 77263.3949 1-4 NB = 25435.3921 1-4 EEL = 340776.6606 VDWAALS = 217889.9553 EELEC = -2802502.2361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 70631.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526959.5115 EKtot = 533277.5885 EPtot = -2060237.1000 BOND = 22041.4133 ANGLE = 58926.5013 DIHED = 77281.3501 1-4 NB = 25636.4161 1-4 EEL = 340953.0280 VDWAALS = 218247.5783 EELEC = -2803323.3872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 70632.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526964.4154 EKtot = 532870.8989 EPtot = -2059835.3143 BOND = 22060.0194 ANGLE = 58300.6956 DIHED = 77292.3719 1-4 NB = 25711.9878 1-4 EEL = 341144.2290 VDWAALS = 216605.9984 EELEC = -2800950.6165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 70633.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526959.6730 EKtot = 532991.0331 EPtot = -2059950.7061 BOND = 22114.3097 ANGLE = 58470.4258 DIHED = 77094.3384 1-4 NB = 25772.1225 1-4 EEL = 341504.3493 VDWAALS = 218320.8269 EELEC = -2803227.0788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 70634.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526971.4006 EKtot = 533164.1143 EPtot = -2060135.5148 BOND = 21979.4452 ANGLE = 58587.4033 DIHED = 77468.1990 1-4 NB = 25687.3524 1-4 EEL = 341300.8221 VDWAALS = 216792.6337 EELEC = -2801951.3705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 70635.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526969.5050 EKtot = 532308.5333 EPtot = -2059278.0382 BOND = 21928.4652 ANGLE = 58963.5884 DIHED = 77328.8581 1-4 NB = 25681.5770 1-4 EEL = 341073.2460 VDWAALS = 218961.1547 EELEC = -2803214.9275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 70636.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526972.5428 EKtot = 533650.0024 EPtot = -2060622.5452 BOND = 22018.5470 ANGLE = 58325.1109 DIHED = 77191.3706 1-4 NB = 25702.1400 1-4 EEL = 341372.0550 VDWAALS = 217677.8723 EELEC = -2802909.6410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 70637.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526964.0128 EKtot = 532531.7597 EPtot = -2059495.7725 BOND = 22045.1119 ANGLE = 58793.9847 DIHED = 77364.8266 1-4 NB = 25506.1803 1-4 EEL = 340974.6407 VDWAALS = 217213.2565 EELEC = -2801393.7731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 70638.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526969.3215 EKtot = 533306.8251 EPtot = -2060276.1466 BOND = 21975.2810 ANGLE = 58476.1867 DIHED = 77105.6044 1-4 NB = 25681.5694 1-4 EEL = 341176.6067 VDWAALS = 216520.9491 EELEC = -2801212.3439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 70639.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526962.7171 EKtot = 533240.3050 EPtot = -2060203.0221 BOND = 22092.2627 ANGLE = 58471.7592 DIHED = 77282.7692 1-4 NB = 25840.4199 1-4 EEL = 341103.5391 VDWAALS = 216845.0906 EELEC = -2801838.8629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 70640.000 TEMP(K) = 347.87 PRESS = 0.0 Etot = -1526959.2443 EKtot = 532143.2826 EPtot = -2059102.5269 BOND = 22176.4306 ANGLE = 58785.4968 DIHED = 77392.8223 1-4 NB = 25626.1004 1-4 EEL = 340918.7758 VDWAALS = 218203.4633 EELEC = -2802205.6162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 70641.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526960.4943 EKtot = 532170.9497 EPtot = -2059131.4440 BOND = 22140.9411 ANGLE = 58650.3608 DIHED = 77490.3187 1-4 NB = 25662.1756 1-4 EEL = 341142.3138 VDWAALS = 217330.3100 EELEC = -2801547.8640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 70642.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526962.1579 EKtot = 532837.4831 EPtot = -2059799.6410 BOND = 22084.9815 ANGLE = 58484.3645 DIHED = 77249.2822 1-4 NB = 25646.7615 1-4 EEL = 341345.4929 VDWAALS = 217445.7168 EELEC = -2802056.2404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 70643.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526961.7900 EKtot = 532779.4086 EPtot = -2059741.1986 BOND = 22183.3244 ANGLE = 58403.9782 DIHED = 77332.7466 1-4 NB = 25708.3686 1-4 EEL = 341272.7010 VDWAALS = 217745.2820 EELEC = -2802387.5994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 70644.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526963.6796 EKtot = 533025.7867 EPtot = -2059989.4663 BOND = 22165.4508 ANGLE = 58121.2469 DIHED = 77303.1497 1-4 NB = 25724.8400 1-4 EEL = 341194.4188 VDWAALS = 218624.3344 EELEC = -2803122.9068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 70645.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526965.5953 EKtot = 532618.9570 EPtot = -2059584.5522 BOND = 22082.3781 ANGLE = 58620.7524 DIHED = 77321.2034 1-4 NB = 25697.1097 1-4 EEL = 340934.2195 VDWAALS = 217571.1519 EELEC = -2801811.3673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 70646.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526966.1713 EKtot = 532561.2959 EPtot = -2059527.4672 BOND = 22049.0694 ANGLE = 58480.6375 DIHED = 77286.4076 1-4 NB = 25856.7345 1-4 EEL = 341452.7464 VDWAALS = 216276.8108 EELEC = -2800929.8734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 70647.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526964.8799 EKtot = 532867.1374 EPtot = -2059832.0173 BOND = 22196.7416 ANGLE = 58542.6771 DIHED = 77324.1863 1-4 NB = 25635.5342 1-4 EEL = 341040.1758 VDWAALS = 217745.5920 EELEC = -2802316.9243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 70648.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526964.1635 EKtot = 532609.7151 EPtot = -2059573.8786 BOND = 22100.8630 ANGLE = 58787.1836 DIHED = 77466.6079 1-4 NB = 25635.1880 1-4 EEL = 341108.3409 VDWAALS = 217196.9149 EELEC = -2801868.9770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 70649.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526968.9943 EKtot = 533274.5627 EPtot = -2060243.5570 BOND = 21851.1058 ANGLE = 58704.2262 DIHED = 77327.9116 1-4 NB = 25541.4464 1-4 EEL = 340989.7159 VDWAALS = 217579.9409 EELEC = -2802237.9039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 70650.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526970.4930 EKtot = 533330.8830 EPtot = -2060301.3760 BOND = 22004.5424 ANGLE = 58372.5473 DIHED = 77428.4460 1-4 NB = 25728.6400 1-4 EEL = 341053.3822 VDWAALS = 217719.5734 EELEC = -2802608.5073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 70651.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526974.7167 EKtot = 533474.9805 EPtot = -2060449.6972 BOND = 22195.6603 ANGLE = 58606.7112 DIHED = 77477.0653 1-4 NB = 25593.1884 1-4 EEL = 340881.6928 VDWAALS = 217179.2828 EELEC = -2802383.2981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 70652.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526966.7567 EKtot = 532838.1254 EPtot = -2059804.8821 BOND = 22094.8607 ANGLE = 58806.1482 DIHED = 77540.2573 1-4 NB = 25607.5826 1-4 EEL = 341001.7246 VDWAALS = 216216.4977 EELEC = -2801071.9532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 70653.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526969.6339 EKtot = 532723.9208 EPtot = -2059693.5547 BOND = 22026.4985 ANGLE = 58777.2624 DIHED = 77484.5364 1-4 NB = 25677.7514 1-4 EEL = 341608.8072 VDWAALS = 217288.6005 EELEC = -2802557.0110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 70654.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526973.7785 EKtot = 533480.3915 EPtot = -2060454.1700 BOND = 21918.6620 ANGLE = 58432.5634 DIHED = 77350.9491 1-4 NB = 25656.7782 1-4 EEL = 341324.2266 VDWAALS = 217052.6919 EELEC = -2802190.0411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 70655.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526967.8168 EKtot = 532650.2574 EPtot = -2059618.0742 BOND = 22056.5529 ANGLE = 58682.0957 DIHED = 77431.6931 1-4 NB = 25718.1200 1-4 EEL = 341043.3490 VDWAALS = 215890.3838 EELEC = -2800440.2686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 70656.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526968.3629 EKtot = 533025.2203 EPtot = -2059993.5832 BOND = 22258.0962 ANGLE = 58528.1028 DIHED = 77323.5394 1-4 NB = 25641.3142 1-4 EEL = 340910.8580 VDWAALS = 216687.1603 EELEC = -2801342.6541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 70657.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526970.4318 EKtot = 533466.4032 EPtot = -2060436.8350 BOND = 21912.7716 ANGLE = 58384.8652 DIHED = 77321.5503 1-4 NB = 25681.5262 1-4 EEL = 341231.5307 VDWAALS = 218114.5620 EELEC = -2803083.6410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 70658.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526964.1264 EKtot = 532954.6669 EPtot = -2059918.7933 BOND = 22036.0981 ANGLE = 58571.6445 DIHED = 77358.1709 1-4 NB = 25643.4723 1-4 EEL = 341020.3424 VDWAALS = 216862.6178 EELEC = -2801411.1394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 70659.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526961.9262 EKtot = 533530.1210 EPtot = -2060492.0472 BOND = 22088.6980 ANGLE = 58352.3366 DIHED = 77471.3802 1-4 NB = 25596.3699 1-4 EEL = 340924.1356 VDWAALS = 218142.9037 EELEC = -2803067.8712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 70660.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526968.8289 EKtot = 533033.1595 EPtot = -2060001.9883 BOND = 21955.4547 ANGLE = 58149.6770 DIHED = 77295.8047 1-4 NB = 25606.2006 1-4 EEL = 341159.3332 VDWAALS = 215120.8077 EELEC = -2799289.2663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 70661.000 TEMP(K) = 347.61 PRESS = 0.0 Etot = -1526962.3862 EKtot = 531755.7915 EPtot = -2058718.1777 BOND = 21990.9650 ANGLE = 58625.6536 DIHED = 77558.0493 1-4 NB = 25659.1498 1-4 EEL = 341006.3199 VDWAALS = 216335.7816 EELEC = -2799894.0968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 70662.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1526962.8247 EKtot = 532257.4136 EPtot = -2059220.2383 BOND = 22145.4145 ANGLE = 58329.6326 DIHED = 77220.6027 1-4 NB = 25628.9487 1-4 EEL = 340943.3592 VDWAALS = 218245.2330 EELEC = -2801733.4291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 70663.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1526969.5441 EKtot = 532255.2303 EPtot = -2059224.7744 BOND = 22099.3132 ANGLE = 58259.9862 DIHED = 77383.1887 1-4 NB = 25727.9089 1-4 EEL = 341186.4785 VDWAALS = 217425.1775 EELEC = -2801306.8274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 70664.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526967.8619 EKtot = 533495.7478 EPtot = -2060463.6097 BOND = 21994.5522 ANGLE = 58484.3874 DIHED = 77434.7617 1-4 NB = 25551.1133 1-4 EEL = 340679.6125 VDWAALS = 216217.3657 EELEC = -2800825.4025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 70665.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526962.3600 EKtot = 532651.9822 EPtot = -2059614.3422 BOND = 22005.6355 ANGLE = 58718.7669 DIHED = 77198.6706 1-4 NB = 25605.9021 1-4 EEL = 340646.7498 VDWAALS = 216602.6239 EELEC = -2800392.6910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 70666.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526969.3020 EKtot = 533242.6265 EPtot = -2060211.9285 BOND = 21705.1796 ANGLE = 58711.9067 DIHED = 77520.4456 1-4 NB = 25734.9255 1-4 EEL = 340927.0019 VDWAALS = 216621.1144 EELEC = -2801432.5022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 70667.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526968.6996 EKtot = 533048.9204 EPtot = -2060017.6200 BOND = 22060.3105 ANGLE = 58603.1770 DIHED = 77488.9202 1-4 NB = 25533.7804 1-4 EEL = 340870.2973 VDWAALS = 217320.0644 EELEC = -2801894.1698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 70668.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526965.9464 EKtot = 533493.4124 EPtot = -2060459.3588 BOND = 21706.5099 ANGLE = 58758.7229 DIHED = 77286.3936 1-4 NB = 25606.1221 1-4 EEL = 340862.3407 VDWAALS = 217220.0260 EELEC = -2801899.4741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 70669.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526968.9068 EKtot = 533374.2311 EPtot = -2060343.1380 BOND = 22052.1924 ANGLE = 58700.5414 DIHED = 77378.3597 1-4 NB = 25636.6885 1-4 EEL = 341053.9612 VDWAALS = 217245.4517 EELEC = -2802410.3328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 70670.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526962.2565 EKtot = 532820.8792 EPtot = -2059783.1357 BOND = 22056.0963 ANGLE = 58272.4696 DIHED = 77379.7342 1-4 NB = 25643.3320 1-4 EEL = 341006.6723 VDWAALS = 216638.8886 EELEC = -2800780.3287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 70671.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526972.1876 EKtot = 533689.9039 EPtot = -2060662.0915 BOND = 21838.1695 ANGLE = 58148.9156 DIHED = 77506.5620 1-4 NB = 25797.5584 1-4 EEL = 341074.8809 VDWAALS = 218631.6914 EELEC = -2803659.8692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 70672.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526969.6754 EKtot = 532763.2809 EPtot = -2059732.9564 BOND = 22093.4870 ANGLE = 58189.1741 DIHED = 77463.1558 1-4 NB = 25698.6559 1-4 EEL = 341170.1642 VDWAALS = 217605.4641 EELEC = -2801953.0575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 70673.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526971.1818 EKtot = 533005.9456 EPtot = -2059977.1274 BOND = 22104.1767 ANGLE = 58292.1958 DIHED = 77601.1837 1-4 NB = 25797.5068 1-4 EEL = 341267.9217 VDWAALS = 216118.5871 EELEC = -2801158.6992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 70674.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526964.1366 EKtot = 533223.4618 EPtot = -2060187.5984 BOND = 21871.2917 ANGLE = 58749.3597 DIHED = 77339.0106 1-4 NB = 25652.4394 1-4 EEL = 341081.8446 VDWAALS = 216314.6517 EELEC = -2801196.1960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 70675.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526967.9661 EKtot = 533087.7139 EPtot = -2060055.6800 BOND = 21948.3665 ANGLE = 58437.5285 DIHED = 77481.6369 1-4 NB = 25735.7862 1-4 EEL = 340848.2407 VDWAALS = 216625.7301 EELEC = -2801132.9689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 70676.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526968.7534 EKtot = 532843.3363 EPtot = -2059812.0896 BOND = 21905.0872 ANGLE = 58594.4008 DIHED = 77474.6749 1-4 NB = 25682.6556 1-4 EEL = 340988.4932 VDWAALS = 216957.4913 EELEC = -2801414.8926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 70677.000 TEMP(K) = 348.99 PRESS = 0.0 Etot = -1526969.1645 EKtot = 533861.1168 EPtot = -2060830.2814 BOND = 22008.0021 ANGLE = 58637.8798 DIHED = 77456.0287 1-4 NB = 25664.5523 1-4 EEL = 340800.9157 VDWAALS = 216241.6780 EELEC = -2801639.3379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 70678.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526958.0639 EKtot = 532606.6973 EPtot = -2059564.7612 BOND = 21917.3395 ANGLE = 58735.9781 DIHED = 77543.7344 1-4 NB = 25772.2373 1-4 EEL = 340912.1648 VDWAALS = 217741.0391 EELEC = -2802187.2544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 70679.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526963.1322 EKtot = 532998.2517 EPtot = -2059961.3839 BOND = 22028.7020 ANGLE = 58515.2869 DIHED = 77367.3580 1-4 NB = 25689.7880 1-4 EEL = 341057.3824 VDWAALS = 216706.4805 EELEC = -2801326.3817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 70680.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526962.1717 EKtot = 532600.5103 EPtot = -2059562.6820 BOND = 21933.4400 ANGLE = 58728.3772 DIHED = 77227.3156 1-4 NB = 25523.7708 1-4 EEL = 341209.5542 VDWAALS = 216860.6273 EELEC = -2801045.7671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 70681.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526962.7635 EKtot = 533015.1472 EPtot = -2059977.9107 BOND = 21986.2608 ANGLE = 58313.2120 DIHED = 77368.0030 1-4 NB = 25672.5198 1-4 EEL = 341115.6970 VDWAALS = 217158.1469 EELEC = -2801591.7502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 70682.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526962.3236 EKtot = 532176.1233 EPtot = -2059138.4469 BOND = 22217.6217 ANGLE = 58296.9158 DIHED = 77453.3365 1-4 NB = 25572.7134 1-4 EEL = 341036.6667 VDWAALS = 217765.0378 EELEC = -2801480.7388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 70683.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526967.0968 EKtot = 533090.5892 EPtot = -2060057.6860 BOND = 21968.5241 ANGLE = 58567.9362 DIHED = 77426.6986 1-4 NB = 25570.2601 1-4 EEL = 340904.5884 VDWAALS = 215572.7520 EELEC = -2800068.4455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 70684.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526968.0666 EKtot = 533190.4656 EPtot = -2060158.5322 BOND = 22079.0863 ANGLE = 58461.5651 DIHED = 77466.9955 1-4 NB = 25834.4731 1-4 EEL = 341174.4005 VDWAALS = 217149.1139 EELEC = -2802324.1665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 70685.000 TEMP(K) = 349.21 PRESS = 0.0 Etot = -1526969.8101 EKtot = 534196.1763 EPtot = -2061165.9864 BOND = 22145.7109 ANGLE = 58551.5059 DIHED = 77475.1525 1-4 NB = 25698.1621 1-4 EEL = 341396.2959 VDWAALS = 218637.7743 EELEC = -2805070.5880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 70686.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526966.3865 EKtot = 532720.5017 EPtot = -2059686.8882 BOND = 22132.1004 ANGLE = 58433.3224 DIHED = 77551.6336 1-4 NB = 25569.7124 1-4 EEL = 340958.9578 VDWAALS = 216846.4546 EELEC = -2801179.0694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 70687.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526964.3343 EKtot = 532505.5778 EPtot = -2059469.9122 BOND = 22096.7756 ANGLE = 58706.7823 DIHED = 77392.9231 1-4 NB = 25796.5957 1-4 EEL = 341147.5370 VDWAALS = 217869.8659 EELEC = -2802480.3918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 70688.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526965.8375 EKtot = 532576.1315 EPtot = -2059541.9691 BOND = 22066.7699 ANGLE = 58755.1751 DIHED = 77583.6211 1-4 NB = 25634.7216 1-4 EEL = 340836.8273 VDWAALS = 216710.4317 EELEC = -2801129.5159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 70689.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526974.7274 EKtot = 533545.2743 EPtot = -2060520.0017 BOND = 21905.9749 ANGLE = 58640.2649 DIHED = 77387.7929 1-4 NB = 25741.8302 1-4 EEL = 341220.6824 VDWAALS = 217822.7648 EELEC = -2803239.3118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 70690.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526966.3235 EKtot = 532946.3119 EPtot = -2059912.6354 BOND = 22398.1145 ANGLE = 57913.6954 DIHED = 77513.7905 1-4 NB = 25744.0949 1-4 EEL = 340973.1542 VDWAALS = 217638.9577 EELEC = -2802094.4426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 70691.000 TEMP(K) = 347.61 PRESS = 0.0 Etot = -1526961.6434 EKtot = 531742.4476 EPtot = -2058704.0910 BOND = 22087.9497 ANGLE = 58757.8440 DIHED = 77400.9276 1-4 NB = 25628.5102 1-4 EEL = 340960.5976 VDWAALS = 217127.6345 EELEC = -2800667.5547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 70692.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526957.4749 EKtot = 532347.2139 EPtot = -2059304.6888 BOND = 22278.5464 ANGLE = 58670.2534 DIHED = 77202.8389 1-4 NB = 25725.1550 1-4 EEL = 340868.0555 VDWAALS = 216634.7419 EELEC = -2800684.2799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 70693.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526964.9570 EKtot = 533208.4854 EPtot = -2060173.4424 BOND = 22061.7352 ANGLE = 58911.8108 DIHED = 77456.4017 1-4 NB = 25650.9526 1-4 EEL = 340553.0268 VDWAALS = 217790.9835 EELEC = -2802598.3529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 70694.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526969.2487 EKtot = 533046.3656 EPtot = -2060015.6143 BOND = 22090.1757 ANGLE = 58302.3454 DIHED = 77427.3977 1-4 NB = 25731.4197 1-4 EEL = 340987.4034 VDWAALS = 218771.2023 EELEC = -2803325.5586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 70695.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526962.6500 EKtot = 532920.2866 EPtot = -2059882.9366 BOND = 21918.6085 ANGLE = 58525.7285 DIHED = 77376.4173 1-4 NB = 25598.9209 1-4 EEL = 340907.7587 VDWAALS = 216930.6938 EELEC = -2801141.0644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 70696.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526968.4260 EKtot = 533301.9544 EPtot = -2060270.3803 BOND = 21925.4689 ANGLE = 58483.3001 DIHED = 77402.7734 1-4 NB = 25690.2414 1-4 EEL = 341079.2490 VDWAALS = 216437.2663 EELEC = -2801288.6793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 70697.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1526964.7333 EKtot = 532215.4182 EPtot = -2059180.1515 BOND = 21914.3614 ANGLE = 58835.8999 DIHED = 77397.7769 1-4 NB = 25589.3596 1-4 EEL = 340999.6763 VDWAALS = 217497.9123 EELEC = -2801415.1379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 70698.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526965.3793 EKtot = 533100.9582 EPtot = -2060066.3375 BOND = 22182.7764 ANGLE = 58406.5830 DIHED = 77268.8259 1-4 NB = 25664.4926 1-4 EEL = 340780.1101 VDWAALS = 217574.8956 EELEC = -2801944.0212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 70699.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526971.4567 EKtot = 533294.1092 EPtot = -2060265.5660 BOND = 21981.8018 ANGLE = 58232.9057 DIHED = 77454.3374 1-4 NB = 25694.4908 1-4 EEL = 341040.9316 VDWAALS = 217162.0945 EELEC = -2801832.1279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 70700.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526959.0613 EKtot = 533061.4774 EPtot = -2060020.5387 BOND = 22283.6071 ANGLE = 58518.7491 DIHED = 77182.5894 1-4 NB = 25627.1735 1-4 EEL = 340655.7977 VDWAALS = 217979.6052 EELEC = -2802268.0607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 70701.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526963.5663 EKtot = 532949.0579 EPtot = -2059912.6242 BOND = 22094.2998 ANGLE = 58400.8513 DIHED = 77298.1004 1-4 NB = 25547.5678 1-4 EEL = 340778.2588 VDWAALS = 218544.6193 EELEC = -2802576.3214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 70702.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1526960.0783 EKtot = 532084.2874 EPtot = -2059044.3657 BOND = 21963.0374 ANGLE = 58569.1334 DIHED = 77351.8118 1-4 NB = 25672.0942 1-4 EEL = 341048.9154 VDWAALS = 217087.0739 EELEC = -2800736.4318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 70703.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526965.7250 EKtot = 532950.9555 EPtot = -2059916.6805 BOND = 21970.0419 ANGLE = 58477.0485 DIHED = 77356.8295 1-4 NB = 25688.4628 1-4 EEL = 341192.3271 VDWAALS = 217808.7666 EELEC = -2802410.1570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 70704.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526966.5981 EKtot = 533603.8466 EPtot = -2060570.4448 BOND = 22112.9924 ANGLE = 58510.9177 DIHED = 77340.3713 1-4 NB = 25616.0894 1-4 EEL = 341096.5076 VDWAALS = 216650.3606 EELEC = -2801897.6838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 70705.000 TEMP(K) = 347.70 PRESS = 0.0 Etot = -1526961.8099 EKtot = 531890.2620 EPtot = -2058852.0719 BOND = 22063.6750 ANGLE = 58637.7953 DIHED = 77413.2409 1-4 NB = 25684.3916 1-4 EEL = 341213.6572 VDWAALS = 216086.4828 EELEC = -2799951.3147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 70706.000 TEMP(K) = 347.81 PRESS = 0.0 Etot = -1526963.4392 EKtot = 532060.2657 EPtot = -2059023.7049 BOND = 22133.3115 ANGLE = 58376.1654 DIHED = 77291.3105 1-4 NB = 25763.4670 1-4 EEL = 341068.6799 VDWAALS = 217841.2226 EELEC = -2801497.8617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 70707.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526970.6048 EKtot = 532912.9308 EPtot = -2059883.5356 BOND = 22323.9822 ANGLE = 58521.7601 DIHED = 77425.4403 1-4 NB = 25506.4032 1-4 EEL = 341042.8129 VDWAALS = 215794.1579 EELEC = -2800498.0921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 70708.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526967.9974 EKtot = 532740.0330 EPtot = -2059708.0303 BOND = 22168.5544 ANGLE = 58525.7451 DIHED = 77519.9122 1-4 NB = 25483.1643 1-4 EEL = 341045.2736 VDWAALS = 216904.3620 EELEC = -2801355.0419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 70709.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526969.2968 EKtot = 533295.4386 EPtot = -2060264.7354 BOND = 21959.9104 ANGLE = 58205.4085 DIHED = 77447.2660 1-4 NB = 25631.2531 1-4 EEL = 341352.2913 VDWAALS = 216344.5404 EELEC = -2801205.4052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 70710.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526967.6542 EKtot = 532975.2296 EPtot = -2059942.8838 BOND = 22198.6310 ANGLE = 58341.3703 DIHED = 77364.5919 1-4 NB = 25555.0711 1-4 EEL = 340896.2782 VDWAALS = 216937.1342 EELEC = -2801235.9604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 70711.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526969.1505 EKtot = 532743.0059 EPtot = -2059712.1564 BOND = 21862.9087 ANGLE = 58444.9682 DIHED = 77400.3576 1-4 NB = 25670.8671 1-4 EEL = 341201.2917 VDWAALS = 216827.2343 EELEC = -2801119.7841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 70712.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526964.8575 EKtot = 532444.4510 EPtot = -2059409.3084 BOND = 21911.3133 ANGLE = 58535.3961 DIHED = 77436.8175 1-4 NB = 25549.6879 1-4 EEL = 341038.9234 VDWAALS = 215263.2468 EELEC = -2799144.6936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 70713.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526962.7205 EKtot = 532971.2644 EPtot = -2059933.9849 BOND = 21976.9360 ANGLE = 58353.9498 DIHED = 77274.8008 1-4 NB = 25612.1852 1-4 EEL = 341067.2516 VDWAALS = 217692.7256 EELEC = -2801911.8339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 70714.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526960.2536 EKtot = 532459.6385 EPtot = -2059419.8921 BOND = 22187.7269 ANGLE = 58347.8120 DIHED = 77368.9815 1-4 NB = 25715.7347 1-4 EEL = 341337.2323 VDWAALS = 215905.5640 EELEC = -2800282.9435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 70715.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526959.0232 EKtot = 532849.2487 EPtot = -2059808.2718 BOND = 22025.6600 ANGLE = 58267.2121 DIHED = 77561.7381 1-4 NB = 25743.5100 1-4 EEL = 341471.0463 VDWAALS = 216821.6380 EELEC = -2801699.0764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 70716.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526965.9381 EKtot = 533654.4978 EPtot = -2060620.4359 BOND = 21994.1351 ANGLE = 58565.7588 DIHED = 77402.4795 1-4 NB = 25649.1241 1-4 EEL = 340983.6684 VDWAALS = 217220.3293 EELEC = -2802435.9311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 70717.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526968.5168 EKtot = 532777.5720 EPtot = -2059746.0888 BOND = 21847.0653 ANGLE = 58394.5395 DIHED = 77419.1599 1-4 NB = 25610.2173 1-4 EEL = 341361.2294 VDWAALS = 215636.9708 EELEC = -2800015.2710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 70718.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1526966.1510 EKtot = 532123.5138 EPtot = -2059089.6648 BOND = 21986.5360 ANGLE = 58669.5682 DIHED = 77174.6111 1-4 NB = 25670.5702 1-4 EEL = 340832.5274 VDWAALS = 218021.5992 EELEC = -2801445.0769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 70719.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526966.7611 EKtot = 533362.0086 EPtot = -2060328.7697 BOND = 21782.5776 ANGLE = 58482.3198 DIHED = 77461.8592 1-4 NB = 25672.3423 1-4 EEL = 341146.9021 VDWAALS = 217285.1333 EELEC = -2802159.9040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 70720.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526974.6591 EKtot = 532928.6462 EPtot = -2059903.3053 BOND = 21834.8562 ANGLE = 58434.8246 DIHED = 77425.4290 1-4 NB = 25733.9126 1-4 EEL = 340982.6639 VDWAALS = 216435.4687 EELEC = -2800750.4603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 70721.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526962.2247 EKtot = 533059.7358 EPtot = -2060021.9604 BOND = 21853.2438 ANGLE = 58564.3733 DIHED = 77497.4407 1-4 NB = 25633.9866 1-4 EEL = 341111.9144 VDWAALS = 216811.3165 EELEC = -2801494.2357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 70722.000 TEMP(K) = 347.75 PRESS = 0.0 Etot = -1526958.4926 EKtot = 531957.8636 EPtot = -2058916.3562 BOND = 22113.2677 ANGLE = 58384.5335 DIHED = 77526.9400 1-4 NB = 25612.8322 1-4 EEL = 340902.3870 VDWAALS = 217130.1734 EELEC = -2800586.4899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 70723.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526965.6057 EKtot = 532606.2081 EPtot = -2059571.8138 BOND = 22176.4962 ANGLE = 58640.0166 DIHED = 77364.4201 1-4 NB = 25596.3129 1-4 EEL = 341045.8763 VDWAALS = 216726.6877 EELEC = -2801121.6236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 70724.000 TEMP(K) = 347.72 PRESS = 0.0 Etot = -1526962.5529 EKtot = 531916.2305 EPtot = -2058878.7833 BOND = 21976.6396 ANGLE = 58414.7030 DIHED = 77470.6742 1-4 NB = 25612.3799 1-4 EEL = 341172.8632 VDWAALS = 217341.4406 EELEC = -2800867.4837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 70725.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526957.6955 EKtot = 533072.0073 EPtot = -2060029.7028 BOND = 22312.7326 ANGLE = 58651.6039 DIHED = 77378.7303 1-4 NB = 25565.1089 1-4 EEL = 341022.9059 VDWAALS = 216705.3027 EELEC = -2801666.0872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 70726.000 TEMP(K) = 347.75 PRESS = 0.0 Etot = -1526965.1929 EKtot = 531963.3762 EPtot = -2058928.5691 BOND = 22148.6280 ANGLE = 58392.3277 DIHED = 77366.8806 1-4 NB = 25639.4789 1-4 EEL = 341219.3689 VDWAALS = 216485.1245 EELEC = -2800180.3777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 70727.000 TEMP(K) = 349.06 PRESS = 0.0 Etot = -1526962.2057 EKtot = 533969.3491 EPtot = -2060931.5549 BOND = 21881.5842 ANGLE = 58655.0951 DIHED = 77414.4442 1-4 NB = 25654.7069 1-4 EEL = 340842.8816 VDWAALS = 218115.6288 EELEC = -2803495.8956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 70728.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526965.8248 EKtot = 532952.1798 EPtot = -2059918.0046 BOND = 21988.3941 ANGLE = 58038.8442 DIHED = 77516.7179 1-4 NB = 25697.5562 1-4 EEL = 341163.6119 VDWAALS = 217282.7181 EELEC = -2801605.8469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 70729.000 TEMP(K) = 347.75 PRESS = 0.0 Etot = -1526961.9510 EKtot = 531958.4997 EPtot = -2058920.4507 BOND = 22077.1083 ANGLE = 58146.3261 DIHED = 77169.6690 1-4 NB = 25817.1810 1-4 EEL = 341359.6937 VDWAALS = 217851.2644 EELEC = -2801341.6931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 70730.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526969.6681 EKtot = 532818.1800 EPtot = -2059787.8480 BOND = 21931.9586 ANGLE = 58259.1569 DIHED = 77384.2567 1-4 NB = 25564.0251 1-4 EEL = 340853.8424 VDWAALS = 217054.2340 EELEC = -2800835.3218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 70731.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526962.3658 EKtot = 533198.1878 EPtot = -2060160.5536 BOND = 21953.3178 ANGLE = 58519.7679 DIHED = 77268.6072 1-4 NB = 25599.5753 1-4 EEL = 341207.9084 VDWAALS = 217815.4685 EELEC = -2802525.1988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 70732.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526958.4084 EKtot = 532297.8599 EPtot = -2059256.2683 BOND = 22092.1021 ANGLE = 58415.1234 DIHED = 77318.0314 1-4 NB = 25598.2897 1-4 EEL = 341258.7300 VDWAALS = 217531.7196 EELEC = -2801470.2645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 70733.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526966.3878 EKtot = 533212.0030 EPtot = -2060178.3908 BOND = 21935.6194 ANGLE = 58747.5746 DIHED = 77255.1264 1-4 NB = 25704.8732 1-4 EEL = 341080.1093 VDWAALS = 218003.2602 EELEC = -2802904.9539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 70734.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526958.9671 EKtot = 532237.9297 EPtot = -2059196.8967 BOND = 22112.1280 ANGLE = 58771.8785 DIHED = 77530.6411 1-4 NB = 25712.2041 1-4 EEL = 341008.3113 VDWAALS = 217526.0408 EELEC = -2801858.1005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 70735.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526966.9234 EKtot = 532488.0128 EPtot = -2059454.9362 BOND = 22125.1856 ANGLE = 58079.6109 DIHED = 77377.0685 1-4 NB = 25822.4903 1-4 EEL = 341154.1197 VDWAALS = 216843.1897 EELEC = -2800856.6007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 70736.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526962.2368 EKtot = 533069.3924 EPtot = -2060031.6292 BOND = 21995.6573 ANGLE = 58651.3091 DIHED = 77206.1203 1-4 NB = 25641.2333 1-4 EEL = 341074.4893 VDWAALS = 216637.2396 EELEC = -2801237.6781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 70737.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526960.9771 EKtot = 532473.0962 EPtot = -2059434.0733 BOND = 22045.0670 ANGLE = 58628.7889 DIHED = 77290.7702 1-4 NB = 25516.7836 1-4 EEL = 341119.1254 VDWAALS = 215660.3656 EELEC = -2799694.9740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 70738.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526962.1147 EKtot = 533299.9852 EPtot = -2060262.0999 BOND = 22086.1665 ANGLE = 58361.6610 DIHED = 77440.7071 1-4 NB = 25574.8004 1-4 EEL = 341056.6604 VDWAALS = 218340.4123 EELEC = -2803122.5076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 70739.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526968.5792 EKtot = 533560.2376 EPtot = -2060528.8168 BOND = 21768.7398 ANGLE = 58588.6774 DIHED = 77518.4631 1-4 NB = 25617.8268 1-4 EEL = 341034.7301 VDWAALS = 217422.6143 EELEC = -2802479.8684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 70740.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526969.3333 EKtot = 532879.3872 EPtot = -2059848.7205 BOND = 22080.3154 ANGLE = 58346.9667 DIHED = 77632.9679 1-4 NB = 25538.7389 1-4 EEL = 340759.2620 VDWAALS = 216335.3762 EELEC = -2800542.3477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 70741.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526966.8963 EKtot = 533242.3804 EPtot = -2060209.2767 BOND = 22193.2892 ANGLE = 58365.1179 DIHED = 77406.0185 1-4 NB = 25637.9684 1-4 EEL = 341030.4851 VDWAALS = 218082.6573 EELEC = -2802924.8131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 70742.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526964.6044 EKtot = 533170.1980 EPtot = -2060134.8024 BOND = 22238.2476 ANGLE = 58396.3218 DIHED = 77336.7178 1-4 NB = 25692.8848 1-4 EEL = 340930.3639 VDWAALS = 217585.4494 EELEC = -2802314.7877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 70743.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526963.3608 EKtot = 532385.5540 EPtot = -2059348.9147 BOND = 22166.7796 ANGLE = 58635.0480 DIHED = 77292.4679 1-4 NB = 25676.6851 1-4 EEL = 341048.2938 VDWAALS = 216122.0504 EELEC = -2800290.2395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 70744.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526961.0137 EKtot = 533221.8406 EPtot = -2060182.8543 BOND = 21974.5648 ANGLE = 58593.7670 DIHED = 77286.4710 1-4 NB = 25719.1521 1-4 EEL = 341349.1818 VDWAALS = 216676.4609 EELEC = -2801782.4520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 70745.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526961.6087 EKtot = 533203.5976 EPtot = -2060165.2063 BOND = 22136.2509 ANGLE = 58303.3017 DIHED = 77253.0833 1-4 NB = 25691.2327 1-4 EEL = 341060.7322 VDWAALS = 217063.4845 EELEC = -2801673.2917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 70746.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526962.0295 EKtot = 532743.1851 EPtot = -2059705.2146 BOND = 22005.5449 ANGLE = 58577.2868 DIHED = 77178.5415 1-4 NB = 25822.5270 1-4 EEL = 341257.8583 VDWAALS = 217675.7586 EELEC = -2802222.7316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 70747.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526960.9067 EKtot = 532928.2089 EPtot = -2059889.1156 BOND = 21890.7776 ANGLE = 58455.0812 DIHED = 77435.6007 1-4 NB = 25611.8816 1-4 EEL = 341028.3016 VDWAALS = 217723.5780 EELEC = -2802034.3363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 70748.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526959.5692 EKtot = 532444.2554 EPtot = -2059403.8246 BOND = 21968.7312 ANGLE = 58262.0741 DIHED = 77317.3345 1-4 NB = 25600.9210 1-4 EEL = 341116.9308 VDWAALS = 218195.2520 EELEC = -2801865.0683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 70749.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526959.0206 EKtot = 532781.3796 EPtot = -2059740.4002 BOND = 21946.7478 ANGLE = 58635.3458 DIHED = 77442.9765 1-4 NB = 25607.4620 1-4 EEL = 340830.7348 VDWAALS = 218044.9991 EELEC = -2802248.6661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 70750.000 TEMP(K) = 347.75 PRESS = 0.0 Etot = -1526962.0959 EKtot = 531960.8995 EPtot = -2058922.9954 BOND = 21996.3317 ANGLE = 58800.6318 DIHED = 77412.0621 1-4 NB = 25621.4577 1-4 EEL = 341023.9125 VDWAALS = 216536.7219 EELEC = -2800314.1132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 70751.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526969.6253 EKtot = 532907.0580 EPtot = -2059876.6833 BOND = 21891.6432 ANGLE = 58573.4858 DIHED = 77309.0247 1-4 NB = 25595.5104 1-4 EEL = 341190.0510 VDWAALS = 216604.5316 EELEC = -2801040.9299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 70752.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526962.4897 EKtot = 532817.8266 EPtot = -2059780.3163 BOND = 22034.0228 ANGLE = 58581.7049 DIHED = 77510.6638 1-4 NB = 25694.3979 1-4 EEL = 340902.7579 VDWAALS = 216437.2013 EELEC = -2800941.0649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 70753.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526965.3492 EKtot = 533315.8397 EPtot = -2060281.1889 BOND = 22046.2177 ANGLE = 58444.8776 DIHED = 77521.6661 1-4 NB = 25584.4235 1-4 EEL = 341038.4957 VDWAALS = 218188.2643 EELEC = -2803105.1336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 70754.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526966.3539 EKtot = 533171.4735 EPtot = -2060137.8274 BOND = 21809.6052 ANGLE = 58465.7473 DIHED = 77323.6583 1-4 NB = 25706.1530 1-4 EEL = 340806.6366 VDWAALS = 217571.6606 EELEC = -2801821.2884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 70755.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526958.1099 EKtot = 532304.0493 EPtot = -2059262.1592 BOND = 22010.8890 ANGLE = 58758.0957 DIHED = 77441.8175 1-4 NB = 25640.4917 1-4 EEL = 341151.4856 VDWAALS = 216918.7306 EELEC = -2801183.6694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 70756.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526960.6327 EKtot = 533313.9415 EPtot = -2060274.5741 BOND = 21989.9063 ANGLE = 58607.1826 DIHED = 77264.7287 1-4 NB = 25652.1661 1-4 EEL = 340816.4450 VDWAALS = 216421.6361 EELEC = -2801026.6390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 70757.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526967.6610 EKtot = 533225.1756 EPtot = -2060192.8366 BOND = 22042.0833 ANGLE = 58348.3284 DIHED = 77249.4053 1-4 NB = 25794.2624 1-4 EEL = 341280.3057 VDWAALS = 217260.9748 EELEC = -2802168.1964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 70758.000 TEMP(K) = 347.67 PRESS = 0.0 Etot = -1526957.2405 EKtot = 531838.1602 EPtot = -2058795.4007 BOND = 21960.5003 ANGLE = 58650.0373 DIHED = 77454.8317 1-4 NB = 25657.0076 1-4 EEL = 341115.1528 VDWAALS = 215968.4587 EELEC = -2799601.3892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 70759.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526962.4593 EKtot = 533119.2205 EPtot = -2060081.6798 BOND = 22063.7833 ANGLE = 58219.1491 DIHED = 77158.0628 1-4 NB = 25744.1847 1-4 EEL = 341067.4607 VDWAALS = 217614.3105 EELEC = -2801948.6309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 70760.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1526953.4776 EKtot = 532259.3100 EPtot = -2059212.7876 BOND = 22051.5845 ANGLE = 58716.8520 DIHED = 77278.6827 1-4 NB = 25631.9834 1-4 EEL = 341372.7266 VDWAALS = 216109.0212 EELEC = -2800373.6380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 70761.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526956.3901 EKtot = 532711.1926 EPtot = -2059667.5827 BOND = 21986.1388 ANGLE = 58603.2683 DIHED = 77361.2787 1-4 NB = 25632.3635 1-4 EEL = 341059.0003 VDWAALS = 217298.4083 EELEC = -2801608.0406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 70762.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526961.8157 EKtot = 533187.9839 EPtot = -2060149.7997 BOND = 22091.5830 ANGLE = 58503.9600 DIHED = 77400.9969 1-4 NB = 25721.3350 1-4 EEL = 341507.5813 VDWAALS = 218320.6935 EELEC = -2803695.9493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 70763.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526963.9703 EKtot = 532482.9533 EPtot = -2059446.9237 BOND = 22038.8765 ANGLE = 58658.3801 DIHED = 77347.1232 1-4 NB = 25674.1483 1-4 EEL = 341246.1734 VDWAALS = 217338.7301 EELEC = -2801750.3553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 70764.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526966.5002 EKtot = 532222.8200 EPtot = -2059189.3202 BOND = 22105.0588 ANGLE = 58552.0966 DIHED = 77514.6306 1-4 NB = 25633.3360 1-4 EEL = 341003.5897 VDWAALS = 216225.5339 EELEC = -2800223.5658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 70765.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526963.5085 EKtot = 532976.7107 EPtot = -2059940.2192 BOND = 22162.6031 ANGLE = 58544.9222 DIHED = 77356.1699 1-4 NB = 25657.6322 1-4 EEL = 341174.4198 VDWAALS = 216920.8536 EELEC = -2801756.8201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 70766.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526966.9325 EKtot = 532656.4638 EPtot = -2059623.3963 BOND = 22129.9969 ANGLE = 58865.7752 DIHED = 77390.6947 1-4 NB = 25439.9987 1-4 EEL = 341279.0422 VDWAALS = 216726.0695 EELEC = -2801454.9734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 70767.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526964.0064 EKtot = 533589.0332 EPtot = -2060553.0395 BOND = 22267.4212 ANGLE = 58538.1053 DIHED = 77383.1124 1-4 NB = 25630.1602 1-4 EEL = 341132.0593 VDWAALS = 218234.8023 EELEC = -2803738.7001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 70768.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526968.6470 EKtot = 532742.7557 EPtot = -2059711.4027 BOND = 21976.4218 ANGLE = 58522.8167 DIHED = 77491.8979 1-4 NB = 25571.4285 1-4 EEL = 341071.4061 VDWAALS = 216070.9288 EELEC = -2800416.3023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 70769.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526966.7538 EKtot = 532550.1648 EPtot = -2059516.9186 BOND = 21983.3826 ANGLE = 58869.4343 DIHED = 77503.2330 1-4 NB = 25629.8749 1-4 EEL = 340916.8832 VDWAALS = 218182.8104 EELEC = -2802602.5370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 70770.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526970.0753 EKtot = 533505.9567 EPtot = -2060476.0320 BOND = 22004.2354 ANGLE = 58426.4437 DIHED = 77339.5616 1-4 NB = 25749.2444 1-4 EEL = 341364.6829 VDWAALS = 218999.0333 EELEC = -2804359.2333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 70771.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526971.8055 EKtot = 532787.2349 EPtot = -2059759.0404 BOND = 21955.8746 ANGLE = 58677.1190 DIHED = 77208.2712 1-4 NB = 25692.6623 1-4 EEL = 341015.6977 VDWAALS = 216784.4757 EELEC = -2801093.1410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 70772.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526962.5678 EKtot = 532409.9699 EPtot = -2059372.5377 BOND = 21947.1734 ANGLE = 58680.9076 DIHED = 77223.9785 1-4 NB = 25644.8562 1-4 EEL = 341047.6114 VDWAALS = 217684.8509 EELEC = -2801601.9156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 70773.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526963.3127 EKtot = 533136.8652 EPtot = -2060100.1779 BOND = 22363.9930 ANGLE = 58572.4242 DIHED = 77454.7386 1-4 NB = 25721.5037 1-4 EEL = 341271.8785 VDWAALS = 216831.8921 EELEC = -2802316.6080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 70774.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526971.0046 EKtot = 533138.1903 EPtot = -2060109.1950 BOND = 22235.5736 ANGLE = 58705.2361 DIHED = 77239.1098 1-4 NB = 25722.5968 1-4 EEL = 340862.8430 VDWAALS = 216613.7312 EELEC = -2801488.2855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 70775.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526968.3475 EKtot = 533288.9219 EPtot = -2060257.2694 BOND = 21969.3015 ANGLE = 58842.4920 DIHED = 77391.6550 1-4 NB = 25633.5674 1-4 EEL = 340846.4573 VDWAALS = 218565.1290 EELEC = -2803505.8715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 70776.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526962.9766 EKtot = 533370.6306 EPtot = -2060333.6072 BOND = 22137.6702 ANGLE = 58314.0834 DIHED = 77449.7821 1-4 NB = 25744.7272 1-4 EEL = 341304.1866 VDWAALS = 217132.2533 EELEC = -2802416.3100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 70777.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526957.2805 EKtot = 532526.0638 EPtot = -2059483.3444 BOND = 21939.5299 ANGLE = 58686.3953 DIHED = 77304.5977 1-4 NB = 25656.0417 1-4 EEL = 340985.1606 VDWAALS = 216893.2423 EELEC = -2800948.3119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 70778.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526960.9337 EKtot = 533189.8835 EPtot = -2060150.8172 BOND = 22094.7553 ANGLE = 58529.0249 DIHED = 77465.4525 1-4 NB = 25691.8743 1-4 EEL = 341046.2792 VDWAALS = 217519.4887 EELEC = -2802497.6921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 70779.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526963.7724 EKtot = 533590.7155 EPtot = -2060554.4880 BOND = 22033.6273 ANGLE = 58393.0884 DIHED = 77529.0544 1-4 NB = 25660.7171 1-4 EEL = 340964.8894 VDWAALS = 217742.8420 EELEC = -2802878.7065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 70780.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526962.0033 EKtot = 533444.7408 EPtot = -2060406.7442 BOND = 22271.2716 ANGLE = 58452.2546 DIHED = 77381.6302 1-4 NB = 25629.8939 1-4 EEL = 341118.6504 VDWAALS = 217513.2908 EELEC = -2802773.7356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 70781.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526956.9153 EKtot = 532311.0378 EPtot = -2059267.9531 BOND = 22232.2059 ANGLE = 58755.5394 DIHED = 77447.2766 1-4 NB = 25595.3741 1-4 EEL = 341323.3552 VDWAALS = 216942.3523 EELEC = -2801564.0567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 70782.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526961.7470 EKtot = 532926.3194 EPtot = -2059888.0664 BOND = 22030.4379 ANGLE = 58552.7801 DIHED = 77488.7773 1-4 NB = 25688.4450 1-4 EEL = 341175.8921 VDWAALS = 216512.3163 EELEC = -2801336.7151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 70783.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526969.7306 EKtot = 533043.4627 EPtot = -2060013.1933 BOND = 22446.1908 ANGLE = 58283.4089 DIHED = 77400.4348 1-4 NB = 25695.5396 1-4 EEL = 341200.2638 VDWAALS = 217238.1587 EELEC = -2802277.1898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 70784.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526963.3702 EKtot = 532842.9839 EPtot = -2059806.3541 BOND = 22230.9098 ANGLE = 58449.8259 DIHED = 77406.5170 1-4 NB = 25713.4704 1-4 EEL = 341073.4881 VDWAALS = 218451.7190 EELEC = -2803132.2842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 70785.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1526960.0418 EKtot = 532109.5005 EPtot = -2059069.5424 BOND = 22066.0937 ANGLE = 58701.9728 DIHED = 77424.0815 1-4 NB = 25718.3223 1-4 EEL = 341250.5162 VDWAALS = 216782.2033 EELEC = -2801012.7322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 70786.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526959.5121 EKtot = 532607.7544 EPtot = -2059567.2666 BOND = 22424.2319 ANGLE = 58458.7537 DIHED = 77443.2910 1-4 NB = 25670.6052 1-4 EEL = 340942.3917 VDWAALS = 218077.1877 EELEC = -2802583.7277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 70787.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526960.9838 EKtot = 532570.5434 EPtot = -2059531.5273 BOND = 22056.2974 ANGLE = 58564.8329 DIHED = 77407.0862 1-4 NB = 25640.3038 1-4 EEL = 341255.2080 VDWAALS = 217980.9760 EELEC = -2802436.2316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 70788.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526958.6769 EKtot = 533277.3358 EPtot = -2060236.0127 BOND = 22147.2526 ANGLE = 58248.0571 DIHED = 77561.0305 1-4 NB = 25638.4095 1-4 EEL = 341082.7022 VDWAALS = 218466.8574 EELEC = -2803380.3219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 70789.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526952.6976 EKtot = 532716.3138 EPtot = -2059669.0115 BOND = 21738.1583 ANGLE = 58965.7917 DIHED = 77289.0859 1-4 NB = 25757.8897 1-4 EEL = 341163.1584 VDWAALS = 216460.4237 EELEC = -2801043.5191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 70790.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526953.6707 EKtot = 533086.8153 EPtot = -2060040.4860 BOND = 22034.7665 ANGLE = 58413.1181 DIHED = 77640.9722 1-4 NB = 25653.9334 1-4 EEL = 341118.6217 VDWAALS = 218209.7569 EELEC = -2803111.6550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 70791.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526961.1474 EKtot = 533399.2245 EPtot = -2060360.3719 BOND = 22010.0564 ANGLE = 58539.1919 DIHED = 77357.6135 1-4 NB = 25577.9023 1-4 EEL = 340931.3791 VDWAALS = 218065.0536 EELEC = -2802841.5687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 70792.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526960.0427 EKtot = 532721.8616 EPtot = -2059681.9043 BOND = 22079.6703 ANGLE = 58694.0513 DIHED = 77450.3530 1-4 NB = 25780.9095 1-4 EEL = 340810.4681 VDWAALS = 217198.7642 EELEC = -2801696.1208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 70793.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526962.8787 EKtot = 532807.3198 EPtot = -2059770.1985 BOND = 21928.9291 ANGLE = 58820.5749 DIHED = 77335.0420 1-4 NB = 25688.9981 1-4 EEL = 340833.6944 VDWAALS = 217492.5494 EELEC = -2801869.9864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 70794.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526961.0470 EKtot = 532924.2503 EPtot = -2059885.2973 BOND = 22297.4943 ANGLE = 58328.0398 DIHED = 77254.7468 1-4 NB = 25822.5924 1-4 EEL = 341143.0010 VDWAALS = 216153.5198 EELEC = -2800884.6914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 70795.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526970.3005 EKtot = 532829.9024 EPtot = -2059800.2029 BOND = 22041.4881 ANGLE = 58364.2490 DIHED = 77217.4500 1-4 NB = 25730.3971 1-4 EEL = 341208.0252 VDWAALS = 218343.3422 EELEC = -2802705.1545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5243E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 70796.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526959.6459 EKtot = 533396.8277 EPtot = -2060356.4737 BOND = 22095.5304 ANGLE = 58622.8752 DIHED = 77230.6431 1-4 NB = 25788.1497 1-4 EEL = 341007.2607 VDWAALS = 217480.4386 EELEC = -2802581.3714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 70797.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526967.9910 EKtot = 533445.2652 EPtot = -2060413.2562 BOND = 22008.2562 ANGLE = 58528.7499 DIHED = 77257.0111 1-4 NB = 25551.7189 1-4 EEL = 341086.6710 VDWAALS = 216815.5376 EELEC = -2801661.2008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 70798.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526960.7637 EKtot = 532491.3111 EPtot = -2059452.0748 BOND = 22177.2232 ANGLE = 58962.2741 DIHED = 77566.1973 1-4 NB = 25628.0059 1-4 EEL = 340873.1523 VDWAALS = 217291.3029 EELEC = -2801950.2303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 70799.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526965.8307 EKtot = 533454.0337 EPtot = -2060419.8644 BOND = 21981.8423 ANGLE = 58875.3191 DIHED = 77340.9295 1-4 NB = 25553.6150 1-4 EEL = 340951.9334 VDWAALS = 217213.5303 EELEC = -2802337.0340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 70800.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526963.2374 EKtot = 532749.0593 EPtot = -2059712.2967 BOND = 22090.4802 ANGLE = 58699.4159 DIHED = 77253.4947 1-4 NB = 25592.0392 1-4 EEL = 340954.0961 VDWAALS = 217593.1237 EELEC = -2801894.9466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 70801.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526964.4527 EKtot = 532532.6223 EPtot = -2059497.0750 BOND = 22131.2927 ANGLE = 58740.9792 DIHED = 77412.7660 1-4 NB = 25724.6002 1-4 EEL = 341035.7798 VDWAALS = 218676.0502 EELEC = -2803218.5431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 70802.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526963.3576 EKtot = 533353.2740 EPtot = -2060316.6316 BOND = 22157.4131 ANGLE = 58768.9877 DIHED = 77235.7467 1-4 NB = 25564.3281 1-4 EEL = 341028.6887 VDWAALS = 217012.4656 EELEC = -2802084.2616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 70803.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526965.9425 EKtot = 533378.9271 EPtot = -2060344.8696 BOND = 22078.8691 ANGLE = 58497.2024 DIHED = 77456.9032 1-4 NB = 25598.2365 1-4 EEL = 341277.1666 VDWAALS = 216641.4301 EELEC = -2801894.6775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 70804.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526964.5611 EKtot = 533375.1714 EPtot = -2060339.7325 BOND = 22053.4926 ANGLE = 58842.7880 DIHED = 77241.2814 1-4 NB = 25794.8900 1-4 EEL = 340918.4099 VDWAALS = 217260.8889 EELEC = -2802451.4835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 70805.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526966.1400 EKtot = 533183.4451 EPtot = -2060149.5851 BOND = 22058.4795 ANGLE = 58457.6400 DIHED = 77328.8626 1-4 NB = 25631.6295 1-4 EEL = 341125.2979 VDWAALS = 217061.6773 EELEC = -2801813.1719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 70806.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526962.6560 EKtot = 533054.9895 EPtot = -2060017.6455 BOND = 22102.5445 ANGLE = 58794.4000 DIHED = 77293.8554 1-4 NB = 25607.5556 1-4 EEL = 340689.8017 VDWAALS = 216419.4747 EELEC = -2800925.2773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 70807.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526965.1366 EKtot = 533531.2962 EPtot = -2060496.4328 BOND = 22069.4803 ANGLE = 58570.7100 DIHED = 77323.5553 1-4 NB = 25591.4652 1-4 EEL = 341268.7890 VDWAALS = 216541.1250 EELEC = -2801861.5576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 70808.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526956.3765 EKtot = 532810.6101 EPtot = -2059766.9867 BOND = 21944.6185 ANGLE = 58663.5615 DIHED = 77487.3410 1-4 NB = 25556.3566 1-4 EEL = 341191.7109 VDWAALS = 216254.2232 EELEC = -2800864.7984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 70809.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526956.8735 EKtot = 533098.1478 EPtot = -2060055.0213 BOND = 21912.2095 ANGLE = 58589.2671 DIHED = 77383.7588 1-4 NB = 25739.0874 1-4 EEL = 340861.1463 VDWAALS = 217948.5746 EELEC = -2802489.0650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 70810.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526960.1627 EKtot = 533269.7914 EPtot = -2060229.9541 BOND = 21987.8505 ANGLE = 58446.6449 DIHED = 77284.3560 1-4 NB = 25575.8883 1-4 EEL = 341031.3649 VDWAALS = 217219.2721 EELEC = -2801775.3308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 70811.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526956.9725 EKtot = 532382.4142 EPtot = -2059339.3866 BOND = 22071.9052 ANGLE = 58233.0652 DIHED = 77280.7719 1-4 NB = 25745.5580 1-4 EEL = 341132.3788 VDWAALS = 218242.0686 EELEC = -2802045.1343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 70812.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526962.4125 EKtot = 532233.9909 EPtot = -2059196.4034 BOND = 21741.6520 ANGLE = 58500.0579 DIHED = 77206.0214 1-4 NB = 25669.2745 1-4 EEL = 340904.5712 VDWAALS = 216670.1294 EELEC = -2799888.1097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 70813.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526964.6924 EKtot = 532962.5179 EPtot = -2059927.2103 BOND = 22113.2010 ANGLE = 57949.8555 DIHED = 77373.6259 1-4 NB = 25577.7289 1-4 EEL = 341009.7702 VDWAALS = 216677.9479 EELEC = -2800629.3398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 70814.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526960.4659 EKtot = 532507.6256 EPtot = -2059468.0915 BOND = 21932.0999 ANGLE = 58575.0276 DIHED = 77483.0670 1-4 NB = 25570.5101 1-4 EEL = 340893.4606 VDWAALS = 217522.1296 EELEC = -2801444.3862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 70815.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526960.5931 EKtot = 532545.9685 EPtot = -2059506.5616 BOND = 21794.9691 ANGLE = 58423.3069 DIHED = 77383.0665 1-4 NB = 25736.3331 1-4 EEL = 341209.5161 VDWAALS = 216904.0561 EELEC = -2800957.8093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 70816.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526959.4989 EKtot = 532670.3863 EPtot = -2059629.8853 BOND = 22038.1164 ANGLE = 58230.4081 DIHED = 77348.8441 1-4 NB = 25618.0559 1-4 EEL = 340853.6028 VDWAALS = 217581.6078 EELEC = -2801300.5204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 70817.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526962.1418 EKtot = 532404.3967 EPtot = -2059366.5385 BOND = 21832.3567 ANGLE = 58102.3059 DIHED = 77449.7312 1-4 NB = 25675.1438 1-4 EEL = 341190.0905 VDWAALS = 216807.9655 EELEC = -2800424.1321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 70818.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526956.5332 EKtot = 532468.4461 EPtot = -2059424.9793 BOND = 21877.1584 ANGLE = 58411.2646 DIHED = 77260.9169 1-4 NB = 25689.8366 1-4 EEL = 341139.1555 VDWAALS = 217048.9727 EELEC = -2800852.2840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 70819.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526960.9372 EKtot = 533421.5517 EPtot = -2060382.4890 BOND = 21856.1690 ANGLE = 58472.3800 DIHED = 77310.9537 1-4 NB = 25631.5587 1-4 EEL = 340888.4405 VDWAALS = 217259.8389 EELEC = -2801801.8298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 70820.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526958.3033 EKtot = 532354.1638 EPtot = -2059312.4670 BOND = 22086.2064 ANGLE = 58312.4071 DIHED = 77337.3864 1-4 NB = 25625.6548 1-4 EEL = 340980.7258 VDWAALS = 216728.1797 EELEC = -2800383.0272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 70821.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526956.6171 EKtot = 532879.0668 EPtot = -2059835.6839 BOND = 21867.8885 ANGLE = 58606.6839 DIHED = 77227.2221 1-4 NB = 25719.5239 1-4 EEL = 341417.4559 VDWAALS = 217179.1461 EELEC = -2801853.6044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 70822.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526961.9424 EKtot = 533147.1876 EPtot = -2060109.1300 BOND = 22229.1837 ANGLE = 58485.0533 DIHED = 77328.8056 1-4 NB = 25488.4475 1-4 EEL = 341074.2037 VDWAALS = 217181.0041 EELEC = -2801895.8278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 70823.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526965.3940 EKtot = 532773.3940 EPtot = -2059738.7880 BOND = 22194.9314 ANGLE = 58256.4301 DIHED = 77341.1267 1-4 NB = 25787.7799 1-4 EEL = 341217.4499 VDWAALS = 215968.8956 EELEC = -2800505.4017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 70824.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526960.1517 EKtot = 532747.4063 EPtot = -2059707.5580 BOND = 21973.3413 ANGLE = 58400.0234 DIHED = 77304.5581 1-4 NB = 25669.5212 1-4 EEL = 341135.5790 VDWAALS = 217215.5860 EELEC = -2801406.1671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 70825.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526965.8458 EKtot = 533382.4372 EPtot = -2060348.2830 BOND = 22102.4366 ANGLE = 58455.4749 DIHED = 77218.3446 1-4 NB = 25697.6713 1-4 EEL = 340919.3624 VDWAALS = 217036.1008 EELEC = -2801777.6737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 70826.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526961.9038 EKtot = 533056.3813 EPtot = -2060018.2850 BOND = 21760.6384 ANGLE = 58568.7750 DIHED = 77245.3173 1-4 NB = 25665.3272 1-4 EEL = 341144.6264 VDWAALS = 217443.9885 EELEC = -2801846.9578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 70827.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526963.4043 EKtot = 533719.4987 EPtot = -2060682.9030 BOND = 21920.2509 ANGLE = 58085.8712 DIHED = 77476.2344 1-4 NB = 25671.2140 1-4 EEL = 341148.6138 VDWAALS = 216422.5491 EELEC = -2801407.6365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 70828.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526956.8096 EKtot = 532177.6396 EPtot = -2059134.4492 BOND = 21986.0645 ANGLE = 58569.8289 DIHED = 77593.6716 1-4 NB = 25700.6249 1-4 EEL = 341008.6040 VDWAALS = 216736.9692 EELEC = -2800730.2125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 70829.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526954.2486 EKtot = 532556.4733 EPtot = -2059510.7219 BOND = 21942.2656 ANGLE = 58673.7776 DIHED = 77423.1526 1-4 NB = 25699.2881 1-4 EEL = 340931.6170 VDWAALS = 218146.6728 EELEC = -2802327.4957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 70830.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526957.9627 EKtot = 532962.6565 EPtot = -2059920.6193 BOND = 22138.2350 ANGLE = 58189.3265 DIHED = 77284.8991 1-4 NB = 25610.2432 1-4 EEL = 341223.7093 VDWAALS = 217029.9811 EELEC = -2801397.0134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 70831.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526957.6276 EKtot = 532876.0981 EPtot = -2059833.7257 BOND = 22331.4408 ANGLE = 58501.0033 DIHED = 77510.1166 1-4 NB = 25570.3168 1-4 EEL = 341380.2978 VDWAALS = 217835.0059 EELEC = -2802961.9068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 70832.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526961.3068 EKtot = 532177.4281 EPtot = -2059138.7349 BOND = 22014.3837 ANGLE = 58649.8206 DIHED = 77443.0570 1-4 NB = 25599.1927 1-4 EEL = 341235.4250 VDWAALS = 216976.9684 EELEC = -2801057.5822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 70833.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526964.2371 EKtot = 533396.7069 EPtot = -2060360.9440 BOND = 22383.0612 ANGLE = 58714.2514 DIHED = 77191.0694 1-4 NB = 25710.8102 1-4 EEL = 341116.6103 VDWAALS = 216819.4723 EELEC = -2802296.2188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 70834.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526965.1728 EKtot = 533118.3667 EPtot = -2060083.5395 BOND = 22283.7643 ANGLE = 58368.1554 DIHED = 77410.3974 1-4 NB = 25538.3093 1-4 EEL = 340925.1435 VDWAALS = 215767.6388 EELEC = -2800376.9482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 70835.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526959.0874 EKtot = 532627.7943 EPtot = -2059586.8817 BOND = 22146.2759 ANGLE = 58438.3477 DIHED = 77259.7528 1-4 NB = 25693.9110 1-4 EEL = 340940.0042 VDWAALS = 215864.7369 EELEC = -2799929.9101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 70836.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526960.6307 EKtot = 532762.5577 EPtot = -2059723.1884 BOND = 22121.6624 ANGLE = 58592.6675 DIHED = 77253.1201 1-4 NB = 25622.8408 1-4 EEL = 341171.3659 VDWAALS = 216173.6211 EELEC = -2800658.4662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 70837.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526958.7132 EKtot = 533461.5894 EPtot = -2060420.3026 BOND = 22002.0006 ANGLE = 58395.7679 DIHED = 77333.8011 1-4 NB = 25668.5335 1-4 EEL = 341212.0351 VDWAALS = 217892.9404 EELEC = -2802925.3813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 70838.000 TEMP(K) = 347.87 PRESS = 0.0 Etot = -1526958.5691 EKtot = 532139.4661 EPtot = -2059098.0352 BOND = 21933.5981 ANGLE = 58731.2024 DIHED = 77377.5311 1-4 NB = 25689.3851 1-4 EEL = 341119.1923 VDWAALS = 216247.9802 EELEC = -2800196.9244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 70839.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526955.6828 EKtot = 532438.8614 EPtot = -2059394.5442 BOND = 22177.0073 ANGLE = 58503.9981 DIHED = 77234.7575 1-4 NB = 25695.8954 1-4 EEL = 341149.6352 VDWAALS = 217898.2556 EELEC = -2802054.0932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 70840.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1526958.0662 EKtot = 532275.6635 EPtot = -2059233.7297 BOND = 21999.8583 ANGLE = 58451.3774 DIHED = 77351.8279 1-4 NB = 25856.4378 1-4 EEL = 341097.1017 VDWAALS = 217547.2359 EELEC = -2801537.5687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 70841.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526956.0416 EKtot = 533355.6985 EPtot = -2060311.7401 BOND = 22127.3646 ANGLE = 58371.3899 DIHED = 77279.1191 1-4 NB = 25517.0264 1-4 EEL = 341007.8355 VDWAALS = 217204.1187 EELEC = -2801818.5944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 70842.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526954.0693 EKtot = 532976.4298 EPtot = -2059930.4991 BOND = 22050.6582 ANGLE = 58719.4812 DIHED = 77371.1962 1-4 NB = 25659.5013 1-4 EEL = 341118.3558 VDWAALS = 217182.5476 EELEC = -2802032.2395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 70843.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526963.2534 EKtot = 533397.7289 EPtot = -2060360.9823 BOND = 22152.0661 ANGLE = 58577.2561 DIHED = 77471.9682 1-4 NB = 25686.0312 1-4 EEL = 341159.1223 VDWAALS = 218881.5604 EELEC = -2804288.9867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 70844.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526959.2992 EKtot = 532875.5043 EPtot = -2059834.8035 BOND = 21939.3453 ANGLE = 58963.4755 DIHED = 77437.1912 1-4 NB = 25600.5748 1-4 EEL = 341013.7569 VDWAALS = 217942.8825 EELEC = -2802732.0298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 70845.000 TEMP(K) = 349.25 PRESS = 0.0 Etot = -1526960.2361 EKtot = 534258.4117 EPtot = -2061218.6479 BOND = 22029.0114 ANGLE = 58679.4023 DIHED = 77415.2518 1-4 NB = 25642.5206 1-4 EEL = 341222.8775 VDWAALS = 217831.7373 EELEC = -2804039.4486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 70846.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526963.2629 EKtot = 532431.8121 EPtot = -2059395.0750 BOND = 21802.2843 ANGLE = 58615.3086 DIHED = 77436.1561 1-4 NB = 25715.9272 1-4 EEL = 341137.8205 VDWAALS = 217014.8390 EELEC = -2801117.4107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 70847.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526968.7054 EKtot = 533140.2543 EPtot = -2060108.9597 BOND = 22009.3531 ANGLE = 58318.0546 DIHED = 77463.9510 1-4 NB = 25657.9012 1-4 EEL = 341217.5928 VDWAALS = 218023.0921 EELEC = -2802798.9045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 70848.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526960.0187 EKtot = 532184.9126 EPtot = -2059144.9313 BOND = 22110.9609 ANGLE = 58603.1766 DIHED = 77296.9788 1-4 NB = 25581.3049 1-4 EEL = 341007.3501 VDWAALS = 216416.7330 EELEC = -2800161.4355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 70849.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526959.4523 EKtot = 533377.7948 EPtot = -2060337.2471 BOND = 22113.4341 ANGLE = 58580.5237 DIHED = 77446.8955 1-4 NB = 25636.0968 1-4 EEL = 341032.2668 VDWAALS = 217433.2642 EELEC = -2802579.7283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 70850.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526960.7744 EKtot = 533437.6573 EPtot = -2060398.4316 BOND = 22048.9958 ANGLE = 58765.9515 DIHED = 77405.3812 1-4 NB = 25684.9487 1-4 EEL = 340969.7569 VDWAALS = 217536.0836 EELEC = -2802809.5492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 70851.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526957.7866 EKtot = 533171.7466 EPtot = -2060129.5333 BOND = 21831.5744 ANGLE = 58666.1978 DIHED = 77285.6310 1-4 NB = 25611.0726 1-4 EEL = 341154.3870 VDWAALS = 215652.1289 EELEC = -2800330.5251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 70852.000 TEMP(K) = 349.07 PRESS = 0.0 Etot = -1526961.2667 EKtot = 533975.3251 EPtot = -2060936.5918 BOND = 22052.1895 ANGLE = 58583.4221 DIHED = 77365.8298 1-4 NB = 25693.9604 1-4 EEL = 340878.8253 VDWAALS = 216713.4973 EELEC = -2802224.3162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 70853.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526958.7624 EKtot = 533468.3490 EPtot = -2060427.1115 BOND = 22097.8896 ANGLE = 58734.4339 DIHED = 77156.7485 1-4 NB = 25625.9101 1-4 EEL = 341003.4051 VDWAALS = 218358.8328 EELEC = -2803404.3315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 70854.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526959.2409 EKtot = 532760.2484 EPtot = -2059719.4893 BOND = 22131.8958 ANGLE = 58445.3076 DIHED = 77383.6279 1-4 NB = 25657.0355 1-4 EEL = 340765.7395 VDWAALS = 216343.5364 EELEC = -2800446.6320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 70855.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526965.6786 EKtot = 533126.3630 EPtot = -2060092.0416 BOND = 22063.0923 ANGLE = 58313.1109 DIHED = 77357.8157 1-4 NB = 25573.3096 1-4 EEL = 340775.4700 VDWAALS = 217759.8817 EELEC = -2801934.7219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 70856.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526964.4519 EKtot = 532546.3502 EPtot = -2059510.8021 BOND = 22022.3727 ANGLE = 58280.3266 DIHED = 77326.2521 1-4 NB = 25614.1629 1-4 EEL = 341218.1611 VDWAALS = 216852.6108 EELEC = -2800824.6884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 70857.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526956.6291 EKtot = 533070.6170 EPtot = -2060027.2461 BOND = 22179.0750 ANGLE = 58646.7266 DIHED = 77484.6458 1-4 NB = 25642.1883 1-4 EEL = 340760.6690 VDWAALS = 216216.1834 EELEC = -2800956.7341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 70858.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526959.8346 EKtot = 533223.3023 EPtot = -2060183.1369 BOND = 21873.5799 ANGLE = 58760.9046 DIHED = 77412.6368 1-4 NB = 25611.9596 1-4 EEL = 340939.0518 VDWAALS = 216688.0901 EELEC = -2801469.3597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 70859.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526957.0901 EKtot = 532752.3740 EPtot = -2059709.4642 BOND = 21992.8626 ANGLE = 58381.5635 DIHED = 77490.3317 1-4 NB = 25683.4134 1-4 EEL = 340772.4299 VDWAALS = 218013.7646 EELEC = -2802043.8298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 70860.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526950.7950 EKtot = 532836.8781 EPtot = -2059787.6730 BOND = 22076.9868 ANGLE = 58717.0553 DIHED = 77510.6521 1-4 NB = 25509.5505 1-4 EEL = 340910.3328 VDWAALS = 217657.5806 EELEC = -2802169.8311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 70861.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526955.9928 EKtot = 532757.3212 EPtot = -2059713.3140 BOND = 22069.6186 ANGLE = 58461.0200 DIHED = 77389.2364 1-4 NB = 25567.2206 1-4 EEL = 341253.3642 VDWAALS = 217004.8512 EELEC = -2801458.6249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 70862.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526957.6071 EKtot = 532947.7454 EPtot = -2059905.3525 BOND = 22132.1540 ANGLE = 58539.6126 DIHED = 77180.1238 1-4 NB = 25633.9956 1-4 EEL = 341017.0531 VDWAALS = 217623.9118 EELEC = -2802032.2036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 70863.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526952.8773 EKtot = 532499.8543 EPtot = -2059452.7316 BOND = 22083.4166 ANGLE = 58485.0649 DIHED = 77554.5191 1-4 NB = 25655.8029 1-4 EEL = 340953.3500 VDWAALS = 217749.3105 EELEC = -2801934.1957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 70864.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526959.5882 EKtot = 533496.3427 EPtot = -2060455.9309 BOND = 22102.5229 ANGLE = 58538.7512 DIHED = 77547.9785 1-4 NB = 25643.9385 1-4 EEL = 340913.9245 VDWAALS = 217723.5754 EELEC = -2802926.6220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 70865.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526961.0310 EKtot = 533621.4489 EPtot = -2060582.4799 BOND = 21912.8867 ANGLE = 58746.1393 DIHED = 77320.7087 1-4 NB = 25744.9062 1-4 EEL = 340961.8815 VDWAALS = 217207.4294 EELEC = -2802476.4317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 70866.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1526962.4751 EKtot = 533766.0778 EPtot = -2060728.5529 BOND = 21882.4033 ANGLE = 58649.7214 DIHED = 77451.0356 1-4 NB = 25667.0397 1-4 EEL = 340958.5866 VDWAALS = 216634.7159 EELEC = -2801972.0553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 70867.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526959.3162 EKtot = 532198.2181 EPtot = -2059157.5342 BOND = 22103.1375 ANGLE = 58349.1256 DIHED = 77535.5722 1-4 NB = 25684.9408 1-4 EEL = 341136.4647 VDWAALS = 216079.4519 EELEC = -2800046.2269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 70868.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1526959.9519 EKtot = 532093.5978 EPtot = -2059053.5496 BOND = 22080.9342 ANGLE = 58709.9328 DIHED = 77333.1382 1-4 NB = 25520.6188 1-4 EEL = 340876.4707 VDWAALS = 217779.8928 EELEC = -2801354.5370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 70869.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526963.2320 EKtot = 533519.3988 EPtot = -2060482.6308 BOND = 22035.6216 ANGLE = 58273.5272 DIHED = 77380.1353 1-4 NB = 25600.5812 1-4 EEL = 341111.1097 VDWAALS = 216862.4859 EELEC = -2801746.0917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 70870.000 TEMP(K) = 347.82 PRESS = 0.0 Etot = -1526962.8189 EKtot = 532068.0204 EPtot = -2059030.8393 BOND = 21986.6865 ANGLE = 58590.3943 DIHED = 77322.6612 1-4 NB = 25599.2668 1-4 EEL = 341063.5457 VDWAALS = 217076.9231 EELEC = -2800670.3170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 70871.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526950.1199 EKtot = 532579.1483 EPtot = -2059529.2682 BOND = 22032.1576 ANGLE = 58838.8219 DIHED = 77227.2149 1-4 NB = 25566.2170 1-4 EEL = 341039.8063 VDWAALS = 217087.1635 EELEC = -2801320.6494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 70872.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526951.8743 EKtot = 532611.4855 EPtot = -2059563.3598 BOND = 21947.1941 ANGLE = 58663.6810 DIHED = 77291.3370 1-4 NB = 25698.7674 1-4 EEL = 341145.0951 VDWAALS = 215479.3190 EELEC = -2799788.7534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 70873.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526954.3137 EKtot = 533018.8467 EPtot = -2059973.1605 BOND = 22109.6003 ANGLE = 58489.9799 DIHED = 77214.6298 1-4 NB = 25731.3544 1-4 EEL = 341083.4867 VDWAALS = 217678.3296 EELEC = -2802280.5411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 70874.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526958.2684 EKtot = 533401.3092 EPtot = -2060359.5777 BOND = 22202.2431 ANGLE = 58318.5785 DIHED = 77310.4878 1-4 NB = 25633.5175 1-4 EEL = 341114.7416 VDWAALS = 218551.3260 EELEC = -2803490.4722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 70875.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526953.6083 EKtot = 533399.4569 EPtot = -2060353.0652 BOND = 22000.0664 ANGLE = 58431.4535 DIHED = 77277.8222 1-4 NB = 25738.6747 1-4 EEL = 341021.6877 VDWAALS = 216937.9771 EELEC = -2801760.7466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 70876.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526957.2245 EKtot = 533558.2543 EPtot = -2060515.4788 BOND = 22013.2312 ANGLE = 58611.4152 DIHED = 77241.3902 1-4 NB = 25683.6717 1-4 EEL = 341007.7361 VDWAALS = 217619.5537 EELEC = -2802692.4769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 70877.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526957.3550 EKtot = 532890.9812 EPtot = -2059848.3362 BOND = 21926.3685 ANGLE = 58812.8633 DIHED = 77264.9755 1-4 NB = 25659.9322 1-4 EEL = 341073.8545 VDWAALS = 217000.1593 EELEC = -2801586.4896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 70878.000 TEMP(K) = 349.01 PRESS = 0.0 Etot = -1526961.0840 EKtot = 533886.9539 EPtot = -2060848.0379 BOND = 22275.1261 ANGLE = 58366.0748 DIHED = 77343.6524 1-4 NB = 25576.7655 1-4 EEL = 340729.2003 VDWAALS = 218334.1823 EELEC = -2803473.0392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 70879.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526960.2845 EKtot = 533110.7600 EPtot = -2060071.0445 BOND = 22039.7810 ANGLE = 58592.5644 DIHED = 77230.7471 1-4 NB = 25628.1452 1-4 EEL = 340836.8044 VDWAALS = 217380.1474 EELEC = -2801779.2341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 70880.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526953.4576 EKtot = 532546.7496 EPtot = -2059500.2072 BOND = 22146.9283 ANGLE = 58593.0236 DIHED = 77446.5927 1-4 NB = 25515.8062 1-4 EEL = 340827.4981 VDWAALS = 217630.4453 EELEC = -2801660.5013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 70881.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526956.2955 EKtot = 532865.9625 EPtot = -2059822.2580 BOND = 21966.1426 ANGLE = 58637.9904 DIHED = 77256.2319 1-4 NB = 25592.3827 1-4 EEL = 340876.9803 VDWAALS = 217159.2239 EELEC = -2801311.2097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 70882.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526953.8186 EKtot = 532674.4453 EPtot = -2059628.2640 BOND = 22019.6488 ANGLE = 58122.3169 DIHED = 77141.5817 1-4 NB = 25856.7703 1-4 EEL = 341167.3222 VDWAALS = 216964.0282 EELEC = -2800899.9321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 70883.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526954.7828 EKtot = 532354.9478 EPtot = -2059309.7306 BOND = 22060.5168 ANGLE = 58289.0692 DIHED = 77426.9383 1-4 NB = 25688.4436 1-4 EEL = 341141.4132 VDWAALS = 218260.8021 EELEC = -2802176.9139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 70884.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526957.9908 EKtot = 532583.1589 EPtot = -2059541.1497 BOND = 22210.8109 ANGLE = 58262.1407 DIHED = 77329.5319 1-4 NB = 25709.7068 1-4 EEL = 340999.7055 VDWAALS = 217481.9960 EELEC = -2801535.0416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 70885.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526956.1991 EKtot = 533248.2954 EPtot = -2060204.4945 BOND = 22130.1576 ANGLE = 58643.4567 DIHED = 77524.5612 1-4 NB = 25575.2197 1-4 EEL = 341239.5730 VDWAALS = 215910.5339 EELEC = -2801227.9966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 70886.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526959.0351 EKtot = 533069.7968 EPtot = -2060028.8319 BOND = 22168.8460 ANGLE = 58513.9461 DIHED = 77438.5234 1-4 NB = 25687.0891 1-4 EEL = 341156.3250 VDWAALS = 216673.1899 EELEC = -2801666.7514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 70887.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526953.9240 EKtot = 532841.9581 EPtot = -2059795.8821 BOND = 22051.5083 ANGLE = 58720.8388 DIHED = 77409.0585 1-4 NB = 25680.8381 1-4 EEL = 340762.2369 VDWAALS = 217084.7010 EELEC = -2801505.0637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 70888.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526954.0396 EKtot = 532191.4643 EPtot = -2059145.5040 BOND = 22292.3534 ANGLE = 58623.3276 DIHED = 77565.0447 1-4 NB = 25778.3994 1-4 EEL = 340948.3273 VDWAALS = 217973.3050 EELEC = -2802326.2613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 70889.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526959.2204 EKtot = 532991.2853 EPtot = -2059950.5057 BOND = 21962.6005 ANGLE = 58711.6716 DIHED = 77388.1682 1-4 NB = 25719.4023 1-4 EEL = 340981.9680 VDWAALS = 216858.3403 EELEC = -2801572.6567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 70890.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526959.0843 EKtot = 533329.0426 EPtot = -2060288.1268 BOND = 22202.3473 ANGLE = 58728.8713 DIHED = 77156.4873 1-4 NB = 25658.7255 1-4 EEL = 340897.1282 VDWAALS = 217719.4261 EELEC = -2802651.1125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 70891.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526962.9181 EKtot = 532952.8430 EPtot = -2059915.7611 BOND = 22040.5282 ANGLE = 58498.3025 DIHED = 77435.6811 1-4 NB = 25671.4212 1-4 EEL = 341038.3759 VDWAALS = 218156.9401 EELEC = -2802757.0101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 70892.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526959.3226 EKtot = 533171.9713 EPtot = -2060131.2939 BOND = 21965.7725 ANGLE = 58708.4902 DIHED = 77227.2359 1-4 NB = 25759.9306 1-4 EEL = 341154.9134 VDWAALS = 217648.0803 EELEC = -2802595.7166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 70893.000 TEMP(K) = 347.68 PRESS = 0.0 Etot = -1526956.8895 EKtot = 531849.1452 EPtot = -2058806.0347 BOND = 22017.8551 ANGLE = 58707.6951 DIHED = 77405.5080 1-4 NB = 25559.1456 1-4 EEL = 340840.9492 VDWAALS = 215936.1664 EELEC = -2799273.3540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 70894.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526960.5842 EKtot = 532812.1208 EPtot = -2059772.7050 BOND = 22158.0636 ANGLE = 58445.3412 DIHED = 77271.8720 1-4 NB = 25572.3769 1-4 EEL = 340899.5126 VDWAALS = 217380.2101 EELEC = -2801500.0814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 70895.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526958.8428 EKtot = 532959.1158 EPtot = -2059917.9586 BOND = 22457.3333 ANGLE = 58326.1934 DIHED = 77189.8622 1-4 NB = 25631.5698 1-4 EEL = 340950.7948 VDWAALS = 217700.1413 EELEC = -2802173.8534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 70896.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526968.6119 EKtot = 533393.7745 EPtot = -2060362.3864 BOND = 22180.4401 ANGLE = 58323.9812 DIHED = 77155.5138 1-4 NB = 25717.4741 1-4 EEL = 341172.6744 VDWAALS = 218228.3594 EELEC = -2803140.8294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 70897.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526959.3319 EKtot = 532600.4307 EPtot = -2059559.7626 BOND = 22129.8012 ANGLE = 58554.8690 DIHED = 77293.8370 1-4 NB = 25571.5807 1-4 EEL = 341212.9021 VDWAALS = 216611.8632 EELEC = -2800934.6158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 70898.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526954.2477 EKtot = 532486.4408 EPtot = -2059440.6885 BOND = 22258.0984 ANGLE = 58833.9120 DIHED = 77224.0625 1-4 NB = 25739.4867 1-4 EEL = 341116.8010 VDWAALS = 217105.6611 EELEC = -2801718.7101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 70899.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526950.6882 EKtot = 532473.0997 EPtot = -2059423.7879 BOND = 22309.0016 ANGLE = 58391.0081 DIHED = 77283.7010 1-4 NB = 25766.8512 1-4 EEL = 341106.6964 VDWAALS = 216039.0205 EELEC = -2800320.0667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 70900.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526956.0286 EKtot = 532794.2433 EPtot = -2059750.2719 BOND = 22276.0418 ANGLE = 58527.7488 DIHED = 77398.6679 1-4 NB = 25578.1290 1-4 EEL = 341048.4645 VDWAALS = 217895.1245 EELEC = -2802474.4483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5119E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 70900.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526965.1742 EKtot = 532902.3594 EPtot = -2059867.5336 BOND = 22051.6542 ANGLE = 58525.7300 DIHED = 77382.1877 1-4 NB = 25659.8252 1-4 EEL = 341065.1164 VDWAALS = 217200.5895 EELEC = -2801752.6366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 70900.000 TEMP(K) = 0.31 PRESS = 0.0 Etot = 5.3294 EKtot = 479.8930 EPtot = 481.4862 BOND = 129.3910 ANGLE = 193.7264 DIHED = 104.5712 1-4 NB = 73.3852 1-4 EEL = 172.6436 VDWAALS = 745.3185 EELEC = 938.6367 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 5.3954 Ewald error estimate: 0.1993E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11797.27 25.68 | Nonbond 32025.38 69.72 | Bond 11.83 0.03 | Angle 96.08 0.21 | Dihedral 386.84 0.84 | Shake 837.45 1.82 | RunMD 781.37 1.70 | Other 0.61 0.00 | ------------------------------ | Total 45936.83 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4371.40 9.52 | Build List 1485.30 3.23 | --------------------------------- | Total 5856.70 12.75 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16452.67 35.82 | Exclude Masked 443.52 0.97 | Other 1462.80 3.18 | --------------------------------- | Total 18358.99 39.97 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 517.71 1.13 | Grid Charges 545.69 1.19 | Scalar Sum 1976.63 4.30 | Gradient Sum 820.51 1.79 | FFT 3709.63 8.08 | --------------------------------- | Total 7570.16 16.48 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 219.27 0.48 | Image Reassign 19.11 0.04 | FFT Reassign 0.77 0.00 | ------------------------------------ | Total 239.15 0.52 | Master Setup CPU time: 5.87 seconds | Master NonSetup CPU time: 47913.58 seconds | Master Total CPU time: 47919.45 seconds 13.31 hours | Master Setup wall time: 6 seconds | Master NonSetup wall time: 48003 seconds | Master Total wall time: 48009 seconds 13.34 hours